3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide

C339H320Cl4I10N36O52S3 — CID 161499706

IUPAC3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide
SMILESCC(C)C[n+]1c(C=CC(C#N)=CC=C2N(CCC(=O)O)c3cc(Cl)c(Cl)cc3N2CCC(=O)O)n(CCOC=O)c2ccccc21.CC1(C)C(C=CC(C#N)=CC=C2N(CCC(=O)O)c3ccccc3C2(C)Cc2ccccc2)=[N+](CCOC=O)c2ccccc21.CC1(Cc2ccccc2)C(/C=C/C(C#N)=C/C=C2/N(CCOC=O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CN1/C(=C\C=C(C#N)\C=C\c2n(CCC(=O)O)c3ccccc3[n+]2C)N(CCOC=O)c2ccccc21.COc1ccc2c(c1)C(C)(Cc1ccccc1)C(C=CC(C#N)=CC=C1N(CCC(=O)O)c3ccc(Cl)cc3C1(Cc1ccccc1)Cc1ccccc1)=[N+]2CCOC=O.Cc1ccc2c(c1)N(CCOC=O)/C(=C/C=C(C#N)/C=C/c1sc3ccc4ccccc4c3[n+]1CCC(=O)O)S2.N#CC(=C\C=C1/OCCN1CCOC=O)/C=C/C1=[N+](CCC(=O)O)CCO1.N#CC(=C\C=C1/Oc2cc3ccccc3cc2N1CCOC=O)/C=C/c1oc2c3ccccc3ccc2[n+]1CCC(=O)O.N#CC(=C\C=C1/SCCN1CCOC=O)/C=C/c1oc2ccc(Cl)cc2[n+]1CCC(=O)O.N#CC(=C\C=C1N(CCOC=O)c2ccccc2N1CCOC=O)/C=C/c1n(CCC(=O)O)c2ccccc2[n+]1CCC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C52H45N3O4.C51H46ClN3O5.C38H37N3O4.C34H25N3O6.C33H33Cl2N5O6.C32H31N5O8.C31H25N3O4S2.C28H27N5O4.C22H20ClN3O5S.C18H21N3O6.10HI/c1-51(33-37-13-5-3-6-14-37)46(54(30-29-48(57)58)44-25-23-40-17-9-11-19-42(40)49(44)51)27-21-39(35-53)22-28-47-52(2,34-38-15-7-4-8-16-38)50-43-20-12-10-18-41(43)24-26-45(50)55(47)31-32-59-36-56;1-50(32-37-12-6-3-7-13-37)43-31-42(59-2)21-23-45(43)55(28-29-60-36-56)47(50)24-18-40(35-53)19-25-48-51(33-38-14-8-4-9-15-38,34-39-16-10-5-11-17-39)44-30-41(52)20-22-46(44)54(48)27-26-49(57)58;1-37(2)30-13-7-9-15-32(30)41(23-24-45-27-42)34(37)19-17-29(26-39)18-20-35-38(3,25-28-11-5-4-6-12-28)31-14-8-10-16-33(31)40(35)22-21-36(43)44;35-21-23(9-13-31-37(17-18-41-22-38)29-19-25-6-1-2-7-26(25)20-30(29)42-31)10-14-32-36(16-15-33(39)40)28-12-11-24-5-3-4-8-27(24)34(28)43-32;1-22(2)20-40-27-6-4-3-5-26(27)39(15-16-46-21-41)31(40)10-8-23(19-36)7-9-30-37(13-11-32(42)43)28-17-24(34)25(35)18-29(28)38(30)14-12-33(44)45;33-21-24(9-11-29-34(15-13-31(40)41)25-5-1-2-6-26(25)35(29)16-14-32(42)43)10-12-30-36(17-19-44-22-38)27-7-3-4-8-28(27)37(30)18-20-45-23-39;1-21-6-10-26-25(18-21)33(16-17-38-20-35)28(39-26)12-7-22(19-32)8-13-29-34(15-14-30(36)37)31-24-5-3-2-4-23(24)9-11-27(31)40-29;1-30-22-7-3-5-9-24(22)32(16-15-28(35)36)26(30)13-11-21(19-29)12-14-27-31(2)23-8-4-6-10-25(23)33(27)17-18-37-20-34;23-17-3-4-19-18(13-17)26(8-7-22(28)29)20(31-19)5-1-16(14-24)2-6-21-25(10-12-32-21)9-11-30-15-27;19-13-15(1-3-16-20(8-11-26-16)6-5-18(23)24)2-4-17-21(9-12-27-17)7-10-25-14-22;;;;;;;;;;/h3-28,36H,29-34H2,1-2H3;3-25,30-31,36H,26-29,32-34H2,1-2H3;4-20,27H,21-25H2,1-3H3;1-14,19-20,22H,15-18H2;3-10,17-18,21-22H,11-16,20H2,1-2H3,(H-,42,43,44,45);1-12,22-23H,13-20H2,(H-,40,41,42,43);2-13,18,20H,14-17H2,1H3;3-14,20H,15-18H2,1-2H3;1-6,13,15H,7-12H2;1-4,14H,5-12H2;10*1H
InChIKeyZQMIFZIWXAJFBG-UHFFFAOYSA-N
MW7237.54 g/mol
LogP24.14
Rot. Bonds125

About 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide

3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide (PubChem CID 161499706) has the molecular formula C339H320Cl4I10N36O52S3 and a molecular weight of 7237.54 g/mol. Its IUPAC name is 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide.

Molecular Properties

Compound Name3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide
PubChem CID161499706
Molecular FormulaC339H320Cl4I10N36O52S3
Molecular Weight7237.54 g/mol
Exact Mass7231.19
IUPAC Name3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide
SMILESCC(C)C[n+]1c(C=CC(C#N)=CC=C2N(CCC(=O)O)c3cc(Cl)c(Cl)cc3N2CCC(=O)O)n(CCOC=O)c2ccccc21.CC1(C)C(C=CC(C#N)=CC=C2N(CCC(=O)O)c3ccccc3C2(C)Cc2ccccc2)=[N+](CCOC=O)c2ccccc21.CC1(Cc2ccccc2)C(/C=C/C(C#N)=C/C=C2/N(CCOC=O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CN1/C(=C\C=C(C#N)\C=C\c2n(CCC(=O)O)c3ccccc3[n+]2C)N(CCOC=O)c2ccccc21.COc1ccc2c(c1)C(C)(Cc1ccccc1)C(C=CC(C#N)=CC=C1N(CCC(=O)O)c3ccc(Cl)cc3C1(Cc1ccccc1)Cc1ccccc1)=[N+]2CCOC=O.Cc1ccc2c(c1)N(CCOC=O)/C(=C/C=C(C#N)/C=C/c1sc3ccc4ccccc4c3[n+]1CCC(=O)O)S2.N#CC(=C\C=C1/OCCN1CCOC=O)/C=C/C1=[N+](CCC(=O)O)CCO1.N#CC(=C\C=C1/Oc2cc3ccccc3cc2N1CCOC=O)/C=C/c1oc2c3ccccc3ccc2[n+]1CCC(=O)O.N#CC(=C\C=C1/SCCN1CCOC=O)/C=C/c1oc2ccc(Cl)cc2[n+]1CCC(=O)O.N#CC(=C\C=C1N(CCOC=O)c2ccccc2N1CCOC=O)/C=C/c1n(CCC(=O)O)c2ccccc2[n+]1CCC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C52H45N3O4.C51H46ClN3O5.C38H37N3O4.C34H25N3O6.C33H33Cl2N5O6.C32H31N5O8.C31H25N3O4S2.C28H27N5O4.C22H20ClN3O5S.C18H21N3O6.10HI/c1-51(33-37-13-5-3-6-14-37)46(54(30-29-48(57)58)44-25-23-40-17-9-11-19-42(40)49(44)51)27-21-39(35-53)22-28-47-52(2,34-38-15-7-4-8-16-38)50-43-20-12-10-18-41(43)24-26-45(50)55(47)31-32-59-36-56;1-50(32-37-12-6-3-7-13-37)43-31-42(59-2)21-23-45(43)55(28-29-60-36-56)47(50)24-18-40(35-53)19-25-48-51(33-38-14-8-4-9-15-38,34-39-16-10-5-11-17-39)44-30-41(52)20-22-46(44)54(48)27-26-49(57)58;1-37(2)30-13-7-9-15-32(30)41(23-24-45-27-42)34(37)19-17-29(26-39)18-20-35-38(3,25-28-11-5-4-6-12-28)31-14-8-10-16-33(31)40(35)22-21-36(43)44;35-21-23(9-13-31-37(17-18-41-22-38)29-19-25-6-1-2-7-26(25)20-30(29)42-31)10-14-32-36(16-15-33(39)40)28-12-11-24-5-3-4-8-27(24)34(28)43-32;1-22(2)20-40-27-6-4-3-5-26(27)39(15-16-46-21-41)31(40)10-8-23(19-36)7-9-30-37(13-11-32(42)43)28-17-24(34)25(35)18-29(28)38(30)14-12-33(44)45;33-21-24(9-11-29-34(15-13-31(40)41)25-5-1-2-6-26(25)35(29)16-14-32(42)43)10-12-30-36(17-19-44-22-38)27-7-3-4-8-28(27)37(30)18-20-45-23-39;1-21-6-10-26-25(18-21)33(16-17-38-20-35)28(39-26)12-7-22(19-32)8-13-29-34(15-14-30(36)37)31-24-5-3-2-4-23(24)9-11-27(31)40-29;1-30-22-7-3-5-9-24(22)32(16-15-28(35)36)26(30)13-11-21(19-29)12-14-27-31(2)23-8-4-6-10-25(23)33(27)17-18-37-20-34;23-17-3-4-19-18(13-17)26(8-7-22(28)29)20(31-19)5-1-16(14-24)2-6-21-25(10-12-32-21)9-11-30-15-27;19-13-15(1-3-16-20(8-11-26-16)6-5-18(23)24)2-4-17-21(9-12-27-17)7-10-25-14-22;;;;;;;;;;/h3-28,36H,29-34H2,1-2H3;3-25,30-31,36H,26-29,32-34H2,1-2H3;4-20,27H,21-25H2,1-3H3;1-14,19-20,22H,15-18H2;3-10,17-18,21-22H,11-16,20H2,1-2H3,(H-,42,43,44,45);1-12,22-23H,13-20H2,(H-,40,41,42,43);2-13,18,20H,14-17H2,1H3;3-14,20H,15-18H2,1-2H3;1-6,13,15H,7-12H2;1-4,14H,5-12H2;10*1H
InChIKeyZQMIFZIWXAJFBG-UHFFFAOYSA-N
XLogP24.14
TPSA1130.23 Ų
H-Bond Donors12
H-Bond Acceptors69
Rotatable Bonds125
Heavy Atoms444
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007237.54
LogP ≤ 524.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1069

Analyze 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide?
The IUPAC name of 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide (CID 161499706) is 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide.
What is the SMILES notation for 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide?
The canonical SMILES for 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide is CC(C)C[n+]1c(C=CC(C#N)=CC=C2N(CCC(=O)O)c3cc(Cl)c(Cl)cc3N2CCC(=O)O)n(CCOC=O)c2ccccc21.CC1(C)C(C=CC(C#N)=CC=C2N(CCC(=O)O)c3ccccc3C2(C)Cc2ccccc2)=[N+](CCOC=O)c2ccccc21.CC1(Cc2ccccc2)C(/C=C/C(C#N)=C/C=C2/N(CCOC=O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CN1/C(=C\C=C(C#N)\C=C\c2n(CCC(=O)O)c3ccccc3[n+]2C)N(CCOC=O)c2ccccc21.COc1ccc2c(c1)C(C)(Cc1ccccc1)C(C=CC(C#N)=CC=C1N(CCC(=O)O)c3ccc(Cl)cc3C1(Cc1ccccc1)Cc1ccccc1)=[N+]2CCOC=O.Cc1ccc2c(c1)N(CCOC=O)/C(=C/C=C(C#N)/C=C/c1sc3ccc4ccccc4c3[n+]1CCC(=O)O)S2.N#CC(=C\C=C1/OCCN1CCOC=O)/C=C/C1=[N+](CCC(=O)O)CCO1.N#CC(=C\C=C1/Oc2cc3ccccc3cc2N1CCOC=O)/C=C/c1oc2c3ccccc3ccc2[n+]1CCC(=O)O.N#CC(=C\C=C1/SCCN1CCOC=O)/C=C/c1oc2ccc(Cl)cc2[n+]1CCC(=O)O.N#CC(=C\C=C1N(CCOC=O)c2ccccc2N1CCOC=O)/C=C/c1n(CCC(=O)O)c2ccccc2[n+]1CCC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].
What is the InChIKey of 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide?
The InChIKey is ZQMIFZIWXAJFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N3O4.C51H46ClN3O5.C38H37N3O4.C34H25N3O6.C33H33Cl2N5O6.C32H31N5O8.C31H25N3O4S2.C28H27N5O4.C22H20ClN3O5S.C18H21N3O6.10HI/c1-51(33-37-13-5-3-6-14-37)46(54(30-29-48(57)58)44-25-23-40-17-9-11-19-42(40)49(44)51)27-21-39(35-53)22-28-47-52(2,34-38-15-7-4-8-16-38)50-43-20-12-10-18-41(43)24-26-45(50)55(47)31-32-59-36-56;1-50(32-37-12-6-3-7-13-37)43-31-42(59-2)21-23-45(43)55(28-29-60-36-56)47(50)24-18-40(35-53)19-25-48-51(33-38-14-8-4-9-15-38,34-39-16-10-5-11-17-39)44-30-41(52)20-22-46(44)54(48)27-26-49(57)58;1-37(2)30-13-7-9-15-32(30)41(23-24-45-27-42)34(37)19-17-29(26-39)18-20-35-38(3,25-28-11-5-4-6-12-28)31-14-8-10-16-33(31)40(35)22-21-36(43)44;35-21-23(9-13-31-37(17-18-41-22-38)29-19-25-6-1-2-7-26(25)20-30(29)42-31)10-14-32-36(16-15-33(39)40)28-12-11-24-5-3-4-8-27(24)34(28)43-32;1-22(2)20-40-27-6-4-3-5-26(27)39(15-16-46-21-41)31(40)10-8-23(19-36)7-9-30-37(13-11-32(42)43)28-17-24(34)25(35)18-29(28)38(30)14-12-33(44)45;33-21-24(9-11-29-34(15-13-31(40)41)25-5-1-2-6-26(25)35(29)16-14-32(42)43)10-12-30-36(17-19-44-22-38)27-7-3-4-8-28(27)37(30)18-20-45-23-39;1-21-6-10-26-25(18-21)33(16-17-38-20-35)28(39-26)12-7-22(19-32)8-13-29-34(15-14-30(36)37)31-24-5-3-2-4-23(24)9-11-27(31)40-29;1-30-22-7-3-5-9-24(22)32(16-15-28(35)36)26(30)13-11-21(19-29)12-14-27-31(2)23-8-4-6-10-25(23)33(27)17-18-37-20-34;23-17-3-4-19-18(13-17)26(8-7-22(28)29)20(31-19)5-1-16(14-24)2-6-21-25(10-12-32-21)9-11-30-15-27;19-13-15(1-3-16-20(8-11-26-16)6-5-18(23)24)2-4-17-21(9-12-27-17)7-10-25-14-22;;;;;;;;;;/h3-28,36H,29-34H2,1-2H3;3-25,30-31,36H,26-29,32-34H2,1-2H3;4-20,27H,21-25H2,1-3H3;1-14,19-20,22H,15-18H2;3-10,17-18,21-22H,11-16,20H2,1-2H3,(H-,42,43,44,45);1-12,22-23H,13-20H2,(H-,40,41,42,43);2-13,18,20H,14-17H2,1H3;3-14,20H,15-18H2,1-2H3;1-6,13,15H,7-12H2;1-4,14H,5-12H2;10*1H.
What are the key properties of 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide?
3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide has a molecular weight of 7237.54 g/mol, XLogP of 24.14, 125 rotatable bonds, 12 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-2-[(1E,3Z,5E)-5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-2-ylidene]-3-cyanopenta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]propanoic acid;3-[2-[(1E,3Z)-5-[1,3-bis(2-formyloxyethyl)benzimidazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-3-(2-carboxyethyl)benzimidazol-3-ium-1-yl]propanoic acid;3-[3-(2-carboxyethyl)-5,6-dichloro-2-[3-cyano-5-[1-(2-formyloxyethyl)-3-(2-methylpropyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propanoic acid;3-[5-chloro-2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methylbenzimidazol-2-ylidene]penta-1,3-dienyl]-3-methylbenzimidazol-3-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3Z,5Z)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-oxazolidin-2-ylidene]penta-1,3-dienyl]-4,5-dihydro-1,3-oxazol-3-ium-3-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[3-benzyl-1-(2-formyloxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-chloroindol-1-yl]propanoic acid;decaiodide is sourced from PubChem (CID 161499706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).