[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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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

C244H260I6N26O28S3 — CID 157136041

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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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.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#N)=C(\C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)Cc2cccs2)N(CCCCCCO)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.C44H42N6O7.C44H52N4O3S.C40H40N5O3.C38H35N3O4.C30H22N4O4S2.2CH2O.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;1-6-17-43(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;1-4-6-23-44(24-7-5-2)37-19-11-13-21-39(37)47(25-14-8-9-15-27-49)40(44)29-33(31-45)35(32-46)42-43(3,30-34-17-16-28-52-34)36-18-10-12-20-38(36)48(42)26-22-41(50)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;2*1-2;;;;;;/h17-20,23-26,33,36H,3-16,21-22,27-32H2,1-2H3;6-7,10-11,13-16,21-23,28H,1,8-9,12,17-20,24H2,2-5H3;10-13,16-21,28-29,49H,4-9,14-15,22-27,30H2,1-3H3;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;2*1H2;6*1H/q;;;+1;;;;;;;;;;/p-1
InChIKeyWNWYFPYWIOFDQJ-UHFFFAOYSA-M
MW4862.54 g/mol
LogP29.27
Rot. Bonds94

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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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 157136041) has the molecular formula C244H260I6N26O28S3 and a molecular weight of 4862.54 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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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 CID157136041
Molecular FormulaC244H260I6N26O28S3
Molecular Weight4862.54 g/mol
Exact Mass4859.32
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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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.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#N)=C(\C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)Cc2cccs2)N(CCCCCCO)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.C44H42N6O7.C44H52N4O3S.C40H40N5O3.C38H35N3O4.C30H22N4O4S2.2CH2O.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;1-6-17-43(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;1-4-6-23-44(24-7-5-2)37-19-11-13-21-39(37)47(25-14-8-9-15-27-49)40(44)29-33(31-45)35(32-46)42-43(3,30-34-17-16-28-52-34)36-18-10-12-20-38(36)48(42)26-22-41(50)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;2*1-2;;;;;;/h17-20,23-26,33,36H,3-16,21-22,27-32H2,1-2H3;6-7,10-11,13-16,21-23,28H,1,8-9,12,17-20,24H2,2-5H3;10-13,16-21,28-29,49H,4-9,14-15,22-27,30H2,1-3H3;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;2*1H2;6*1H/q;;;+1;;;;;;;;;;/p-1
InChIKeyWNWYFPYWIOFDQJ-UHFFFAOYSA-M
XLogP29.27
TPSA806.62 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds94
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004862.54
LogP ≤ 529.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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

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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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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 157136041) 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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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.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#N)=C(\C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)Cc2cccs2)N(CCCCCCO)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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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 WNWYFPYWIOFDQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H60N4O5.C44H42N6O7.C44H52N4O3S.C40H40N5O3.C38H35N3O4.C30H22N4O4S2.2CH2O.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;1-6-17-43(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;1-4-6-23-44(24-7-5-2)37-19-11-13-21-39(37)47(25-14-8-9-15-27-49)40(44)29-33(31-45)35(32-46)42-43(3,30-34-17-16-28-52-34)36-18-10-12-20-38(36)48(42)26-22-41(50)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;2*1-2;;;;;;/h17-20,23-26,33,36H,3-16,21-22,27-32H2,1-2H3;6-7,10-11,13-16,21-23,28H,1,8-9,12,17-20,24H2,2-5H3;10-13,16-21,28-29,49H,4-9,14-15,22-27,30H2,1-3H3;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;2*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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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 4862.54 g/mol, XLogP of 29.27, 94 rotatable bonds, 7 hydrogen bond donors, and 45 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;3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic 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 157136041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).