3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide

C244H253Cl2I8N29O40S3Se — CID 158417625

IUPAC3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide
SMILESCC1(C)C(/C(C#N)=C/C=C/C=C2/N(CCCCOC=O)c3ccc([N+](=O)[O-])cc3C2(C)C)=[N+](CCC(=O)O)c2ccc([N+](=O)[O-])cc21.CCCCCCC1(C)C(=C(C#N)c2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccc(C)cc21.CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)c2sc3c4ccccc4ccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccc3ccccc3c21.C[n+]1c(C(C#N)=C2OCCN2CCC(=O)O)n(CCOC=O)c2cc(Cl)c(Cl)cc21.Cc1ccc2sc(C(C#N)=C3N(CCC(=O)O)c4ccccc4C3(C)C)[n+](CCOC=O)c2c1.N#C/C(=C1/Oc2ccccc2N1CCOC=O)c1oc2ccccc2[n+]1CCC(=O)O.N#C/C(=C1/Sc2c(ccc3ccccc23)N1CCOC=O)c1[se]c2ccccc2[n+]1CCC(=O)O.[C-]#[N+]c1ccc2c(c1)C(C)(C)C(/C(C#N)=C/C(C)=C/C=C1/N(CCOC=O)c3ccc(C#N)cc3C1(C)C)=[N+]2CCC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C51H63N3O4S.C35H33N5O4.C34H35N5O8.C31H35N3O5.C26H19N3O4SSe.C26H25N3O4S.C22H17N3O6.C19H18Cl2N4O5.8HI/c1-3-5-7-9-11-13-15-21-32-51(33-22-16-14-12-10-8-6-4-2)47-41-25-19-17-23-39(41)27-29-44(47)53(34-31-46(56)57)49(51)43(37-52)50-54(35-36-58-38-55)45-30-28-40-24-18-20-26-42(40)48(45)59-50;1-23(7-12-31-34(2,3)27-18-24(20-36)8-10-29(27)39(31)15-16-44-22-41)17-25(21-37)33-35(4,5)28-19-26(38-6)9-11-30(28)40(33)14-13-32(42)43;1-33(2)26-19-24(38(43)44)11-13-28(26)36(16-7-8-18-47-22-40)30(33)10-6-5-9-23(21-35)32-34(3,4)27-20-25(39(45)46)12-14-29(27)37(32)17-15-31(41)42;1-4-5-6-9-15-31(3)24-19-22(2)12-13-25(24)33(16-14-28(36)37)29(31)23(20-32)30-34(17-18-38-21-35)26-10-7-8-11-27(26)39-30;27-15-19(26-29(12-11-23(31)32)20-7-3-4-8-22(20)35-26)25-28(13-14-33-16-30)21-10-9-17-5-1-2-6-18(17)24(21)34-25;1-17-8-9-22-21(14-17)29(12-13-33-16-30)25(34-22)18(15-27)24-26(2,3)19-6-4-5-7-20(19)28(24)11-10-23(31)32;23-13-15(21-24(10-9-20(27)28)16-5-1-3-7-18(16)30-21)22-25(11-12-29-14-26)17-6-2-4-8-19(17)31-22;1-23-15-8-13(20)14(21)9-16(15)25(5-6-29-11-26)18(23)12(10-22)19-24(4-7-30-19)3-2-17(27)28;;;;;;;;/h17-20,23-30,38H,3-16,21-22,31-36H2,1-2H3;7-12,17-19,22H,13-16H2,1-5H3;5-6,9-14,19-20,22H,7-8,15-18H2,1-4H3;7-8,10-13,19,21H,4-6,9,14-18H2,1-3H3;1-10,16H,11-14H2;4-9,14,16H,10-13H2,1-3H3;1-8,14H,9-12H2;8-9,11H,2-7H2,1H3;8*1H
InChIKeyIWXWUOWGVWIZEF-UHFFFAOYSA-N
MW5493.17 g/mol
LogP19.47
Rot. Bonds95

About 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide

3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide (PubChem CID 158417625) has the molecular formula C244H253Cl2I8N29O40S3Se and a molecular weight of 5493.17 g/mol. Its IUPAC name is 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide.

Molecular Properties

Compound Name3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide
PubChem CID158417625
Molecular FormulaC244H253Cl2I8N29O40S3Se
Molecular Weight5493.17 g/mol
Exact Mass5489.87
IUPAC Name3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide
SMILESCC1(C)C(/C(C#N)=C/C=C/C=C2/N(CCCCOC=O)c3ccc([N+](=O)[O-])cc3C2(C)C)=[N+](CCC(=O)O)c2ccc([N+](=O)[O-])cc21.CCCCCCC1(C)C(=C(C#N)c2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccc(C)cc21.CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)c2sc3c4ccccc4ccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccc3ccccc3c21.C[n+]1c(C(C#N)=C2OCCN2CCC(=O)O)n(CCOC=O)c2cc(Cl)c(Cl)cc21.Cc1ccc2sc(C(C#N)=C3N(CCC(=O)O)c4ccccc4C3(C)C)[n+](CCOC=O)c2c1.N#C/C(=C1/Oc2ccccc2N1CCOC=O)c1oc2ccccc2[n+]1CCC(=O)O.N#C/C(=C1/Sc2c(ccc3ccccc23)N1CCOC=O)c1[se]c2ccccc2[n+]1CCC(=O)O.[C-]#[N+]c1ccc2c(c1)C(C)(C)C(/C(C#N)=C/C(C)=C/C=C1/N(CCOC=O)c3ccc(C#N)cc3C1(C)C)=[N+]2CCC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C51H63N3O4S.C35H33N5O4.C34H35N5O8.C31H35N3O5.C26H19N3O4SSe.C26H25N3O4S.C22H17N3O6.C19H18Cl2N4O5.8HI/c1-3-5-7-9-11-13-15-21-32-51(33-22-16-14-12-10-8-6-4-2)47-41-25-19-17-23-39(41)27-29-44(47)53(34-31-46(56)57)49(51)43(37-52)50-54(35-36-58-38-55)45-30-28-40-24-18-20-26-42(40)48(45)59-50;1-23(7-12-31-34(2,3)27-18-24(20-36)8-10-29(27)39(31)15-16-44-22-41)17-25(21-37)33-35(4,5)28-19-26(38-6)9-11-30(28)40(33)14-13-32(42)43;1-33(2)26-19-24(38(43)44)11-13-28(26)36(16-7-8-18-47-22-40)30(33)10-6-5-9-23(21-35)32-34(3,4)27-20-25(39(45)46)12-14-29(27)37(32)17-15-31(41)42;1-4-5-6-9-15-31(3)24-19-22(2)12-13-25(24)33(16-14-28(36)37)29(31)23(20-32)30-34(17-18-38-21-35)26-10-7-8-11-27(26)39-30;27-15-19(26-29(12-11-23(31)32)20-7-3-4-8-22(20)35-26)25-28(13-14-33-16-30)21-10-9-17-5-1-2-6-18(17)24(21)34-25;1-17-8-9-22-21(14-17)29(12-13-33-16-30)25(34-22)18(15-27)24-26(2,3)19-6-4-5-7-20(19)28(24)11-10-23(31)32;23-13-15(21-24(10-9-20(27)28)16-5-1-3-7-18(16)30-21)22-25(11-12-29-14-26)17-6-2-4-8-19(17)31-22;1-23-15-8-13(20)14(21)9-16(15)25(5-6-29-11-26)18(23)12(10-22)19-24(4-7-30-19)3-2-17(27)28;;;;;;;;/h17-20,23-30,38H,3-16,21-22,31-36H2,1-2H3;7-12,17-19,22H,13-16H2,1-5H3;5-6,9-14,19-20,22H,7-8,15-18H2,1-4H3;7-8,10-13,19,21H,4-6,9,14-18H2,1-3H3;1-10,16H,11-14H2;4-9,14,16H,10-13H2,1-3H3;1-8,14H,9-12H2;8-9,11H,2-7H2,1H3;8*1H
InChIKeyIWXWUOWGVWIZEF-UHFFFAOYSA-N
XLogP19.47
TPSA918.44 Ų
H-Bond Donors8
H-Bond Acceptors53
Rotatable Bonds95
Heavy Atoms327
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005493.17
LogP ≤ 519.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1053

Analyze 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide?
The IUPAC name of 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide (CID 158417625) is 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide.
What is the SMILES notation for 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide?
The canonical SMILES for 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide is CC1(C)C(/C(C#N)=C/C=C/C=C2/N(CCCCOC=O)c3ccc([N+](=O)[O-])cc3C2(C)C)=[N+](CCC(=O)O)c2ccc([N+](=O)[O-])cc21.CCCCCCC1(C)C(=C(C#N)c2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccc(C)cc21.CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)c2sc3c4ccccc4ccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccc3ccccc3c21.C[n+]1c(C(C#N)=C2OCCN2CCC(=O)O)n(CCOC=O)c2cc(Cl)c(Cl)cc21.Cc1ccc2sc(C(C#N)=C3N(CCC(=O)O)c4ccccc4C3(C)C)[n+](CCOC=O)c2c1.N#C/C(=C1/Oc2ccccc2N1CCOC=O)c1oc2ccccc2[n+]1CCC(=O)O.N#C/C(=C1/Sc2c(ccc3ccccc23)N1CCOC=O)c1[se]c2ccccc2[n+]1CCC(=O)O.[C-]#[N+]c1ccc2c(c1)C(C)(C)C(/C(C#N)=C/C(C)=C/C=C1/N(CCOC=O)c3ccc(C#N)cc3C1(C)C)=[N+]2CCC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].
What is the InChIKey of 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide?
The InChIKey is IWXWUOWGVWIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N3O4S.C35H33N5O4.C34H35N5O8.C31H35N3O5.C26H19N3O4SSe.C26H25N3O4S.C22H17N3O6.C19H18Cl2N4O5.8HI/c1-3-5-7-9-11-13-15-21-32-51(33-22-16-14-12-10-8-6-4-2)47-41-25-19-17-23-39(41)27-29-44(47)53(34-31-46(56)57)49(51)43(37-52)50-54(35-36-58-38-55)45-30-28-40-24-18-20-26-42(40)48(45)59-50;1-23(7-12-31-34(2,3)27-18-24(20-36)8-10-29(27)39(31)15-16-44-22-41)17-25(21-37)33-35(4,5)28-19-26(38-6)9-11-30(28)40(33)14-13-32(42)43;1-33(2)26-19-24(38(43)44)11-13-28(26)36(16-7-8-18-47-22-40)30(33)10-6-5-9-23(21-35)32-34(3,4)27-20-25(39(45)46)12-14-29(27)37(32)17-15-31(41)42;1-4-5-6-9-15-31(3)24-19-22(2)12-13-25(24)33(16-14-28(36)37)29(31)23(20-32)30-34(17-18-38-21-35)26-10-7-8-11-27(26)39-30;27-15-19(26-29(12-11-23(31)32)20-7-3-4-8-22(20)35-26)25-28(13-14-33-16-30)21-10-9-17-5-1-2-6-18(17)24(21)34-25;1-17-8-9-22-21(14-17)29(12-13-33-16-30)25(34-22)18(15-27)24-26(2,3)19-6-4-5-7-20(19)28(24)11-10-23(31)32;23-13-15(21-24(10-9-20(27)28)16-5-1-3-7-18(16)30-21)22-25(11-12-29-14-26)17-6-2-4-8-19(17)31-22;1-23-15-8-13(20)14(21)9-16(15)25(5-6-29-11-26)18(23)12(10-22)19-24(4-7-30-19)3-2-17(27)28;;;;;;;;/h17-20,23-30,38H,3-16,21-22,31-36H2,1-2H3;7-12,17-19,22H,13-16H2,1-5H3;5-6,9-14,19-20,22H,7-8,15-18H2,1-4H3;7-8,10-13,19,21H,4-6,9,14-18H2,1-3H3;1-10,16H,11-14H2;4-9,14,16H,10-13H2,1-3H3;1-8,14H,9-12H2;8-9,11H,2-7H2,1H3;8*1H.
What are the key properties of 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide?
3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide has a molecular weight of 5493.17 g/mol, XLogP of 19.47, 95 rotatable bonds, 8 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1Z,3E,5E)-1-cyano-5-[5-cyano-1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-5-isocyano-3,3-dimethylindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[5,6-dichloro-1-(2-formyloxyethyl)-3-methylbenzimidazol-3-ium-2-yl]methylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[(1Z,3E,5E)-1-cyano-5-[1-(4-formyloxybutyl)-3,3-dimethyl-5-nitroindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[(Z)-cyano-[3-(2-formyloxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;3-[2-[cyano-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-3,3-dimethylindol-1-yl]propanoic acid;octaiodide is sourced from PubChem (CID 158417625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).