[3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide

C244H261I6N25O28S3 — CID 158176757

IUPAC[3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide
SMILESC=CCC1(C)/C(=C(C#N)/C(C#N)=C(\C#N)C2=[N+](CCCOC=O)c3ccc(C)cc3C2(C)Cc2cccc([N+](=O)[O-])c2)N(CCCC(=O)O)c2ccc(OC)cc21.C=O.CC1(C)C(/C=C(C#N)/C=C2\N(CCOC=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CC1(C)C(C(C#N)=C(C#N)C(C#N)=C2N(COC=O)c3ccccc3C2(C)Cc2ccccc2)=[N+](CCCCCCO)c2ccccc21.CCCCC1(CCCC)/C(=C/C(C)=C(\C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)Cc2cccs2)N(CCCCCCC(=O)O)c2ccccc21.CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)C(C#N)=Cc2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccccc21.Cc1ccc2c(c1)N(CCOC=O)/C(=C(C#N)\C=C(/C#N)c1sc3c4ccccc4ccc3[n+]1CCC(=O)O)S2.[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C46H60N4O5.C45H55N3O4S.C44H42N6O7.C40H40N5O3.C38H35N3O4.C30H22N4O4S2.CH2O.6HI/c1-3-5-7-9-11-13-15-21-28-46(29-22-16-14-12-10-8-6-4-2)39-23-17-18-24-40(39)50(30-27-44(52)53)45(46)38(35-48)37(34-47)33-43-49(31-32-54-36-51)41-25-19-20-26-42(41)55-43;1-5-7-25-45(26-8-6-2)37-20-13-15-22-39(37)47(27-16-10-9-11-23-41(49)50)40(45)30-33(3)35(32-46)43-44(4,31-34-18-17-29-53-34)36-19-12-14-21-38(36)48(43)28-24-42(51)52;1-6-17-43(3)37-23-32(56-5)14-16-39(37)48(18-8-12-40(52)53)41(43)34(26-46)33(25-45)35(27-47)42-44(4,24-30-10-7-11-31(22-30)50(54)55)36-21-29(2)13-15-38(36)49(42)19-9-20-57-28-51;1-39(2)33-17-9-11-19-35(33)44(21-13-4-5-14-22-46)37(39)31(25-42)30(24-41)32(26-43)38-40(3,23-29-15-7-6-8-16-29)34-18-10-12-20-36(34)45(38)27-48-28-47;1-37(2)32(40(18-17-34(43)44)30-15-13-26-9-5-7-11-28(26)35(30)37)21-25(23-39)22-33-38(3,4)36-29-12-8-6-10-27(29)14-16-31(36)41(33)19-20-45-24-42;1-19-6-9-26-25(14-19)34(12-13-38-18-35)29(39-26)21(16-31)15-22(17-32)30-33(11-10-27(36)37)24-8-7-20-4-2-3-5-23(20)28(24)40-30;1-2;;;;;;/h17-20,23-26,33,36H,3-16,21-22,27-32H2,1-2H3;12-15,17-22,29-30H,5-11,16,23-28,31H2,1-4H3,(H-,49,50,51,52);6-7,10-11,13-16,21-23,28H,1,8-9,12,17-20,24H2,2-5H3;6-12,15-20,28,46H,4-5,13-14,21-23,27H2,1-3H3;5-16,21-22,24H,17-20H2,1-4H3;2-9,14-15,18H,10-13H2,1H3;1H2;6*1H/q;;;+1;;;;;;;;;/p-1
InChIKeyGJKPCUWKHALXAU-UHFFFAOYSA-M
MW4849.54 g/mol
LogP30.43
Rot. Bonds95

About [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide

[3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide (PubChem CID 158176757) has the molecular formula C244H261I6N25O28S3 and a molecular weight of 4849.54 g/mol. Its IUPAC name is [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide.

Molecular Properties

Compound Name[3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide
PubChem CID158176757
Molecular FormulaC244H261I6N25O28S3
Molecular Weight4849.54 g/mol
Exact Mass4846.32
IUPAC Name[3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide
SMILESC=CCC1(C)/C(=C(C#N)/C(C#N)=C(\C#N)C2=[N+](CCCOC=O)c3ccc(C)cc3C2(C)Cc2cccc([N+](=O)[O-])c2)N(CCCC(=O)O)c2ccc(OC)cc21.C=O.CC1(C)C(/C=C(C#N)/C=C2\N(CCOC=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CC1(C)C(C(C#N)=C(C#N)C(C#N)=C2N(COC=O)c3ccccc3C2(C)Cc2ccccc2)=[N+](CCCCCCO)c2ccccc21.CCCCC1(CCCC)/C(=C/C(C)=C(\C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)Cc2cccs2)N(CCCCCCC(=O)O)c2ccccc21.CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)C(C#N)=Cc2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccccc21.Cc1ccc2c(c1)N(CCOC=O)/C(=C(C#N)\C=C(/C#N)c1sc3c4ccccc4ccc3[n+]1CCC(=O)O)S2.[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C46H60N4O5.C45H55N3O4S.C44H42N6O7.C40H40N5O3.C38H35N3O4.C30H22N4O4S2.CH2O.6HI/c1-3-5-7-9-11-13-15-21-28-46(29-22-16-14-12-10-8-6-4-2)39-23-17-18-24-40(39)50(30-27-44(52)53)45(46)38(35-48)37(34-47)33-43-49(31-32-54-36-51)41-25-19-20-26-42(41)55-43;1-5-7-25-45(26-8-6-2)37-20-13-15-22-39(37)47(27-16-10-9-11-23-41(49)50)40(45)30-33(3)35(32-46)43-44(4,31-34-18-17-29-53-34)36-19-12-14-21-38(36)48(43)28-24-42(51)52;1-6-17-43(3)37-23-32(56-5)14-16-39(37)48(18-8-12-40(52)53)41(43)34(26-46)33(25-45)35(27-47)42-44(4,24-30-10-7-11-31(22-30)50(54)55)36-21-29(2)13-15-38(36)49(42)19-9-20-57-28-51;1-39(2)33-17-9-11-19-35(33)44(21-13-4-5-14-22-46)37(39)31(25-42)30(24-41)32(26-43)38-40(3,23-29-15-7-6-8-16-29)34-18-10-12-20-36(34)45(38)27-48-28-47;1-37(2)32(40(18-17-34(43)44)30-15-13-26-9-5-7-11-28(26)35(30)37)21-25(23-39)22-33-38(3,4)36-29-12-8-6-10-27(29)14-16-31(36)41(33)19-20-45-24-42;1-19-6-9-26-25(14-19)34(12-13-38-18-35)29(39-26)21(16-31)15-22(17-32)30-33(11-10-27(36)37)24-8-7-20-4-2-3-5-23(20)28(24)40-30;1-2;;;;;;/h17-20,23-26,33,36H,3-16,21-22,27-32H2,1-2H3;12-15,17-22,29-30H,5-11,16,23-28,31H2,1-4H3,(H-,49,50,51,52);6-7,10-11,13-16,21-23,28H,1,8-9,12,17-20,24H2,2-5H3;6-12,15-20,28,46H,4-5,13-14,21-23,27H2,1-3H3;5-16,21-22,24H,17-20H2,1-4H3;2-9,14-15,18H,10-13H2,1H3;1H2;6*1H/q;;;+1;;;;;;;;;/p-1
InChIKeyGJKPCUWKHALXAU-UHFFFAOYSA-M
XLogP30.43
TPSA782.83 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds95
Heavy Atoms306
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004849.54
LogP ≤ 530.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Analyze [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide 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-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide?
The IUPAC name of [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide (CID 158176757) is [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide.
What is the SMILES notation for [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide?
The canonical SMILES for [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide is C=CCC1(C)/C(=C(C#N)/C(C#N)=C(\C#N)C2=[N+](CCCOC=O)c3ccc(C)cc3C2(C)Cc2cccc([N+](=O)[O-])c2)N(CCCC(=O)O)c2ccc(OC)cc21.C=O.CC1(C)C(/C=C(C#N)/C=C2\N(CCOC=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CC1(C)C(C(C#N)=C(C#N)C(C#N)=C2N(COC=O)c3ccccc3C2(C)Cc2ccccc2)=[N+](CCCCCCO)c2ccccc21.CCCCC1(CCCC)/C(=C/C(C)=C(\C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)Cc2cccs2)N(CCCCCCC(=O)O)c2ccccc21.CCCCCCCCCCC1(CCCCCCCCCC)C(=C(C#N)C(C#N)=Cc2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccccc21.Cc1ccc2c(c1)N(CCOC=O)/C(=C(C#N)\C=C(/C#N)c1sc3c4ccccc4ccc3[n+]1CCC(=O)O)S2.[I-].[I-].[I-].[I-].[I-].[I-].
What is the InChIKey of [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide?
The InChIKey is GJKPCUWKHALXAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H60N4O5.C45H55N3O4S.C44H42N6O7.C40H40N5O3.C38H35N3O4.C30H22N4O4S2.CH2O.6HI/c1-3-5-7-9-11-13-15-21-28-46(29-22-16-14-12-10-8-6-4-2)39-23-17-18-24-40(39)50(30-27-44(52)53)45(46)38(35-48)37(34-47)33-43-49(31-32-54-36-51)41-25-19-20-26-42(41)55-43;1-5-7-25-45(26-8-6-2)37-20-13-15-22-39(37)47(27-16-10-9-11-23-41(49)50)40(45)30-33(3)35(32-46)43-44(4,31-34-18-17-29-53-34)36-19-12-14-21-38(36)48(43)28-24-42(51)52;1-6-17-43(3)37-23-32(56-5)14-16-39(37)48(18-8-12-40(52)53)41(43)34(26-46)33(25-45)35(27-47)42-44(4,24-30-10-7-11-31(22-30)50(54)55)36-21-29(2)13-15-38(36)49(42)19-9-20-57-28-51;1-39(2)33-17-9-11-19-35(33)44(21-13-4-5-14-22-46)37(39)31(25-42)30(24-41)32(26-43)38-40(3,23-29-15-7-6-8-16-29)34-18-10-12-20-36(34)45(38)27-48-28-47;1-37(2)32(40(18-17-34(43)44)30-15-13-26-9-5-7-11-28(26)35(30)37)21-25(23-39)22-33-38(3,4)36-29-12-8-6-10-27(29)14-16-31(36)41(33)19-20-45-24-42;1-19-6-9-26-25(14-19)34(12-13-38-18-35)29(39-26)21(16-31)15-22(17-32)30-33(11-10-27(36)37)24-8-7-20-4-2-3-5-23(20)28(24)40-30;1-2;;;;;;/h17-20,23-26,33,36H,3-16,21-22,27-32H2,1-2H3;12-15,17-22,29-30H,5-11,16,23-28,31H2,1-4H3,(H-,49,50,51,52);6-7,10-11,13-16,21-23,28H,1,8-9,12,17-20,24H2,2-5H3;6-12,15-20,28,46H,4-5,13-14,21-23,27H2,1-3H3;5-16,21-22,24H,17-20H2,1-4H3;2-9,14-15,18H,10-13H2,1H3;1H2;6*1H/q;;;+1;;;;;;;;;/p-1.
What are the key properties of [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide?
[3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide has a molecular weight of 4849.54 g/mol, XLogP of 30.43, 95 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-3-methyl-2-[1,2,3-tricyano-3-[1-(6-hydroxyhexyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]methyl formate;3-[2-[(Z,3Z)-2-cyano-3-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;7-[(2Z)-3,3-dibutyl-2-[(Z)-3-[1-(2-carboxyethyl)-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]-3-cyano-2-methylprop-2-enylidene]indol-1-yl]heptanoic acid;3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid;3-[3,3-didecyl-2-[1,2-dicyano-3-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]indol-1-yl]propanoic acid;formaldehyde;4-[(2E)-5-methoxy-3-methyl-3-prop-2-enyl-2-[(E)-1,2,3-tricyano-3-[1-(3-formyloxypropyl)-3,5-dimethyl-3-[(3-nitrophenyl)methyl]indol-1-ium-2-yl]prop-2-enylidene]indol-1-yl]butanoic acid;hexaiodide is sourced from PubChem (CID 158176757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).