3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide

C261H279Cl4FI8N26O38S3Se — CID 160677354

IUPAC3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide
SMILESCC#CCC1(C)C(=C(C#N)C2=[N+](CCC(=O)O)c3c(ccc4ccccc34)C2(CC=C(C)C)Cc2ccc([N+](=O)[O-])cc2)N(CCC(=O)O)c2cc(Cl)c(Cl)cc21.CCCCC1(CCCC)C(=C(C#N)C2=[N+](CCC(=O)O)c3c(C)cccc3C2(CCCC)CCCC)N(CCC(=O)O)c2ccc(F)cc21.CCCCCCC1(C)C(=C(C#N)c2oc3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc(C)cc21.CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)c2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc3ccccc3c21.C[n+]1c(C(C#N)=C2OCCN2CCC(=O)O)n(CCC(=O)O)c2cc(Cl)c(Cl)cc21.Cc1ccc2sc(C(C#N)=C3N(CCC(=O)O)c4ccccc4C3(C)C)[n+](CCC(=O)O)c2c1.N#C/C(=C1/Oc2ccccc2N1CCC(=O)O)c1oc2ccccc2[n+]1CCC(=O)O.N#C/C(=C1/Sc2c(ccc3ccccc23)N1CCC(=O)O)c1[se]c2ccccc2[n+]1CCC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C51H63N3O4S.C45H40Cl2N4O6.C41H54FN3O4.C31H35N3O5.C26H19N3O4SSe.C26H25N3O4S.C22H17N3O6.C19H18Cl2N4O5.8HI/c1-3-5-7-9-11-13-15-21-33-51(34-22-16-14-12-10-8-6-4-2)47-40-25-19-17-23-38(40)27-29-43(47)53(35-31-45(55)56)49(51)42(37-52)50-54(36-32-46(57)58)44-30-28-39-24-18-20-26-41(39)48(44)59-50;1-5-6-20-44(4)35-24-36(46)37(47)25-38(35)49(22-18-39(52)53)42(44)33(27-48)43-45(21-17-28(2)3,26-29-11-14-31(15-12-29)51(56)57)34-16-13-30-9-7-8-10-32(30)41(34)50(43)23-19-40(54)55;1-6-10-21-40(22-11-7-2)32-16-14-15-29(5)37(32)45(26-20-36(48)49)39(40)31(28-43)38-41(23-12-8-3,24-13-9-4)33-27-30(42)17-18-34(33)44(38)25-19-35(46)47;1-4-5-6-9-16-31(3)23-19-21(2)12-13-24(23)33(17-14-27(35)36)29(31)22(20-32)30-34(18-15-28(37)38)25-10-7-8-11-26(25)39-30;27-15-18(26-29(14-12-23(32)33)19-7-3-4-8-21(19)35-26)25-28(13-11-22(30)31)20-10-9-16-5-1-2-6-17(16)24(20)34-25;1-16-8-9-21-20(14-16)29(13-11-23(32)33)25(34-21)17(15-27)24-26(2,3)18-6-4-5-7-19(18)28(24)12-10-22(30)31;23-13-14(21-24(11-9-19(26)27)15-5-1-3-7-17(15)30-21)22-25(12-10-20(28)29)16-6-2-4-8-18(16)31-22;1-23-14-8-12(20)13(21)9-15(14)25(5-3-17(28)29)18(23)11(10-22)19-24(6-7-30-19)4-2-16(26)27;;;;;;;;/h17-20,23-30H,3-16,21-22,31-36H2,1-2H3,(H-,55,56,57,58);7-17,24-25H,18-23,26H2,1-4H3,(H-,52,53,54,55);14-18,27H,6-13,19-26H2,1-5H3,(H-,46,47,48,49);7-8,10-13,19H,4-6,9,14-18H2,1-3H3,(H-,35,36,37,38);1-10H,11-14H2,(H-,30,31,32,33);4-9,14H,10-13H2,1-3H3,(H-,30,31,32,33);1-8H,9-12H2,(H-,26,27,28,29);8-9H,2-7H2,1H3,(H-,26,27,28,29);8*1H
InChIKeyAWOGAJRYLVMPGU-UHFFFAOYSA-N
MW5739.45 g/mol
LogP28.69
Rot. Bonds97

About 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide

3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide (PubChem CID 160677354) has the molecular formula C261H279Cl4FI8N26O38S3Se and a molecular weight of 5739.45 g/mol. Its IUPAC name is 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide.

Molecular Properties

Compound Name3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide
PubChem CID160677354
Molecular FormulaC261H279Cl4FI8N26O38S3Se
Molecular Weight5739.45 g/mol
Exact Mass5735.01
IUPAC Name3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide
SMILESCC#CCC1(C)C(=C(C#N)C2=[N+](CCC(=O)O)c3c(ccc4ccccc34)C2(CC=C(C)C)Cc2ccc([N+](=O)[O-])cc2)N(CCC(=O)O)c2cc(Cl)c(Cl)cc21.CCCCC1(CCCC)C(=C(C#N)C2=[N+](CCC(=O)O)c3c(C)cccc3C2(CCCC)CCCC)N(CCC(=O)O)c2ccc(F)cc21.CCCCCCC1(C)C(=C(C#N)c2oc3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc(C)cc21.CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)c2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc3ccccc3c21.C[n+]1c(C(C#N)=C2OCCN2CCC(=O)O)n(CCC(=O)O)c2cc(Cl)c(Cl)cc21.Cc1ccc2sc(C(C#N)=C3N(CCC(=O)O)c4ccccc4C3(C)C)[n+](CCC(=O)O)c2c1.N#C/C(=C1/Oc2ccccc2N1CCC(=O)O)c1oc2ccccc2[n+]1CCC(=O)O.N#C/C(=C1/Sc2c(ccc3ccccc23)N1CCC(=O)O)c1[se]c2ccccc2[n+]1CCC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C51H63N3O4S.C45H40Cl2N4O6.C41H54FN3O4.C31H35N3O5.C26H19N3O4SSe.C26H25N3O4S.C22H17N3O6.C19H18Cl2N4O5.8HI/c1-3-5-7-9-11-13-15-21-33-51(34-22-16-14-12-10-8-6-4-2)47-40-25-19-17-23-38(40)27-29-43(47)53(35-31-45(55)56)49(51)42(37-52)50-54(36-32-46(57)58)44-30-28-39-24-18-20-26-41(39)48(44)59-50;1-5-6-20-44(4)35-24-36(46)37(47)25-38(35)49(22-18-39(52)53)42(44)33(27-48)43-45(21-17-28(2)3,26-29-11-14-31(15-12-29)51(56)57)34-16-13-30-9-7-8-10-32(30)41(34)50(43)23-19-40(54)55;1-6-10-21-40(22-11-7-2)32-16-14-15-29(5)37(32)45(26-20-36(48)49)39(40)31(28-43)38-41(23-12-8-3,24-13-9-4)33-27-30(42)17-18-34(33)44(38)25-19-35(46)47;1-4-5-6-9-16-31(3)23-19-21(2)12-13-24(23)33(17-14-27(35)36)29(31)22(20-32)30-34(18-15-28(37)38)25-10-7-8-11-26(25)39-30;27-15-18(26-29(14-12-23(32)33)19-7-3-4-8-21(19)35-26)25-28(13-11-22(30)31)20-10-9-16-5-1-2-6-17(16)24(20)34-25;1-16-8-9-21-20(14-16)29(13-11-23(32)33)25(34-21)17(15-27)24-26(2,3)18-6-4-5-7-19(18)28(24)12-10-22(30)31;23-13-14(21-24(11-9-19(26)27)15-5-1-3-7-17(15)30-21)22-25(12-10-20(28)29)16-6-2-4-8-18(16)31-22;1-23-14-8-12(20)13(21)9-15(14)25(5-3-17(28)29)18(23)11(10-22)19-24(6-7-30-19)4-2-16(26)27;;;;;;;;/h17-20,23-30H,3-16,21-22,31-36H2,1-2H3,(H-,55,56,57,58);7-17,24-25H,18-23,26H2,1-4H3,(H-,52,53,54,55);14-18,27H,6-13,19-26H2,1-5H3,(H-,46,47,48,49);7-8,10-13,19H,4-6,9,14-18H2,1-3H3,(H-,35,36,37,38);1-10H,11-14H2,(H-,30,31,32,33);4-9,14H,10-13H2,1-3H3,(H-,30,31,32,33);1-8H,9-12H2,(H-,26,27,28,29);8-9H,2-7H2,1H3,(H-,26,27,28,29);8*1H
InChIKeyAWOGAJRYLVMPGU-UHFFFAOYSA-N
XLogP28.69
TPSA935.15 Ų
H-Bond Donors16
H-Bond Acceptors42
Rotatable Bonds97
Heavy Atoms342
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005739.45
LogP ≤ 528.69
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1042

Analyze 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide with MolForge

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What is the IUPAC name of 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide?
The IUPAC name of 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide (CID 160677354) is 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide.
What is the SMILES notation for 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide?
The canonical SMILES for 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide is CC#CCC1(C)C(=C(C#N)C2=[N+](CCC(=O)O)c3c(ccc4ccccc34)C2(CC=C(C)C)Cc2ccc([N+](=O)[O-])cc2)N(CCC(=O)O)c2cc(Cl)c(Cl)cc21.CCCCC1(CCCC)C(=C(C#N)C2=[N+](CCC(=O)O)c3c(C)cccc3C2(CCCC)CCCC)N(CCC(=O)O)c2ccc(F)cc21.CCCCCCC1(C)C(=C(C#N)c2oc3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc(C)cc21.CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)c2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc3ccccc3c21.C[n+]1c(C(C#N)=C2OCCN2CCC(=O)O)n(CCC(=O)O)c2cc(Cl)c(Cl)cc21.Cc1ccc2sc(C(C#N)=C3N(CCC(=O)O)c4ccccc4C3(C)C)[n+](CCC(=O)O)c2c1.N#C/C(=C1/Oc2ccccc2N1CCC(=O)O)c1oc2ccccc2[n+]1CCC(=O)O.N#C/C(=C1/Sc2c(ccc3ccccc23)N1CCC(=O)O)c1[se]c2ccccc2[n+]1CCC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].
What is the InChIKey of 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide?
The InChIKey is AWOGAJRYLVMPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N3O4S.C45H40Cl2N4O6.C41H54FN3O4.C31H35N3O5.C26H19N3O4SSe.C26H25N3O4S.C22H17N3O6.C19H18Cl2N4O5.8HI/c1-3-5-7-9-11-13-15-21-33-51(34-22-16-14-12-10-8-6-4-2)47-40-25-19-17-23-38(40)27-29-43(47)53(35-31-45(55)56)49(51)42(37-52)50-54(36-32-46(57)58)44-30-28-39-24-18-20-26-41(39)48(44)59-50;1-5-6-20-44(4)35-24-36(46)37(47)25-38(35)49(22-18-39(52)53)42(44)33(27-48)43-45(21-17-28(2)3,26-29-11-14-31(15-12-29)51(56)57)34-16-13-30-9-7-8-10-32(30)41(34)50(43)23-19-40(54)55;1-6-10-21-40(22-11-7-2)32-16-14-15-29(5)37(32)45(26-20-36(48)49)39(40)31(28-43)38-41(23-12-8-3,24-13-9-4)33-27-30(42)17-18-34(33)44(38)25-19-35(46)47;1-4-5-6-9-16-31(3)23-19-21(2)12-13-24(23)33(17-14-27(35)36)29(31)22(20-32)30-34(18-15-28(37)38)25-10-7-8-11-26(25)39-30;27-15-18(26-29(14-12-23(32)33)19-7-3-4-8-21(19)35-26)25-28(13-11-22(30)31)20-10-9-16-5-1-2-6-17(16)24(20)34-25;1-16-8-9-21-20(14-16)29(13-11-23(32)33)25(34-21)17(15-27)24-26(2,3)18-6-4-5-7-19(18)28(24)12-10-22(30)31;23-13-14(21-24(11-9-19(26)27)15-5-1-3-7-17(15)30-21)22-25(12-10-20(28)29)16-6-2-4-8-18(16)31-22;1-23-14-8-12(20)13(21)9-15(14)25(5-3-17(28)29)18(23)11(10-22)19-24(6-7-30-19)4-2-16(26)27;;;;;;;;/h17-20,23-30H,3-16,21-22,31-36H2,1-2H3,(H-,55,56,57,58);7-17,24-25H,18-23,26H2,1-4H3,(H-,52,53,54,55);14-18,27H,6-13,19-26H2,1-5H3,(H-,46,47,48,49);7-8,10-13,19H,4-6,9,14-18H2,1-3H3,(H-,35,36,37,38);1-10H,11-14H2,(H-,30,31,32,33);4-9,14H,10-13H2,1-3H3,(H-,30,31,32,33);1-8H,9-12H2,(H-,26,27,28,29);8-9H,2-7H2,1H3,(H-,26,27,28,29);8*1H.
What are the key properties of 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide?
3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide has a molecular weight of 5739.45 g/mol, XLogP of 28.69, 97 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-but-2-ynyl-2-[[1-(2-carboxyethyl)-3-(3-methylbut-2-enyl)-3-[(4-nitrophenyl)methyl]benzo[g]indol-1-ium-2-yl]-cyanomethylidene]-5,6-dichloro-3-methylindol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-cyanomethylidene]-1,1-didecylbenzo[e]indol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]-cyanomethylidene]benzo[g][1,3]benzothiazol-3-yl]propanoic acid;3-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-1,3-benzoxazol-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]-cyanomethylidene]-3-hexyl-3,5-dimethylindol-1-yl]propanoic acid;3-[2-[[1-(2-carboxyethyl)-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl]-cyanomethylidene]-1,3-oxazolidin-3-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-cyanomethylidene]-3,3-dimethylindol-1-yl]propanoic acid;3-[3,3-dibutyl-2-[cyano-[3,3-dibutyl-1-(2-carboxyethyl)-7-methylindol-1-ium-2-yl]methylidene]-5-fluoroindol-1-yl]propanoic acid;octaiodide is sourced from PubChem (CID 160677354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).