3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid

C183H175ClN12O20+4 — CID 158793184

IUPAC3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid
SMILESCC(=O)CC1(C)C(/C=C/C=C2/N(c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc3C2(C)CC(C)=O)=[N+](c2ccc(C(=O)O)cc2)c2ccc([N+](=O)[O-])cc21.CC(C)=CCC1(C)C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)CC=C(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.Cc1ccccc1CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)O)c4ccc5ccccc5c4C3(C)Cc3ccccc3C)CCC2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[C-]#[N+]CC1(C)C(C=CC=C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)CC#N)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C58H55ClN2O4.C47H50N2O4.C41H34N4O10.C37H32N4O2/c1-38-14-5-7-18-44(38)36-57(3)50(60(34-32-52(62)63)48-28-24-40-16-9-11-22-46(40)54(48)57)30-26-42-20-13-21-43(56(42)59)27-31-51-58(4,37-45-19-8-6-15-39(45)2)55-47-23-12-10-17-41(47)25-29-49(55)61(51)35-33-53(64)65;1-32(2)24-28-46(5)40(48(30-26-42(50)51)38-22-20-34-14-10-12-16-36(34)44(38)46)18-8-7-9-19-41-47(6,29-25-33(3)4)45-37-17-13-11-15-35(37)21-23-39(45)49(41)31-27-43(52)53;1-24(46)22-40(3)32-20-30(44(52)53)16-18-34(32)42(28-12-8-26(9-13-28)38(48)49)36(40)6-5-7-37-41(4,23-25(2)47)33-21-31(45(54)55)17-19-35(33)43(37)29-14-10-27(11-15-29)39(50)51;1-36(21-22-38)32(41(23-20-33(42)43)30-19-17-26-11-6-8-13-28(26)35(30)36)15-9-14-31-37(2,24-39-3)34-27-12-7-5-10-25(27)16-18-29(34)40(31)4/h5-12,14-19,22-31H,13,20-21,32-37H2,1-4H3,(H-,62,63,64,65);7-25H,26-31H2,1-6H3,(H-,50,51,52,53);5-21H,22-23H2,1-4H3,(H-,48,49,50,51);5-19H,20-21,23-24H2,1-2,4H3/p+4
InChIKeyISNOGFZJPDZWPF-UHFFFAOYSA-R
MW2897.93 g/mol
LogP39.47
Rot. Bonds45

About 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid

3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid (PubChem CID 158793184) has the molecular formula C183H175ClN12O20+4 and a molecular weight of 2897.93 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid
PubChem CID158793184
Molecular FormulaC183H175ClN12O20+4
Molecular Weight2897.93 g/mol
Exact Mass2895.27
IUPAC Name3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid
SMILESCC(=O)CC1(C)C(/C=C/C=C2/N(c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc3C2(C)CC(C)=O)=[N+](c2ccc(C(=O)O)cc2)c2ccc([N+](=O)[O-])cc21.CC(C)=CCC1(C)C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)CC=C(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.Cc1ccccc1CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)O)c4ccc5ccccc5c4C3(C)Cc3ccccc3C)CCC2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[C-]#[N+]CC1(C)C(C=CC=C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)CC#N)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C58H55ClN2O4.C47H50N2O4.C41H34N4O10.C37H32N4O2/c1-38-14-5-7-18-44(38)36-57(3)50(60(34-32-52(62)63)48-28-24-40-16-9-11-22-46(40)54(48)57)30-26-42-20-13-21-43(56(42)59)27-31-51-58(4,37-45-19-8-6-15-39(45)2)55-47-23-12-10-17-41(47)25-29-49(55)61(51)35-33-53(64)65;1-32(2)24-28-46(5)40(48(30-26-42(50)51)38-22-20-34-14-10-12-16-36(34)44(38)46)18-8-7-9-19-41-47(6,29-25-33(3)4)45-37-17-13-11-15-35(37)21-23-39(45)49(41)31-27-43(52)53;1-24(46)22-40(3)32-20-30(44(52)53)16-18-34(32)42(28-12-8-26(9-13-28)38(48)49)36(40)6-5-7-37-41(4,23-25(2)47)33-21-31(45(54)55)17-19-35(33)43(37)29-14-10-27(11-15-29)39(50)51;1-36(21-22-38)32(41(23-20-33(42)43)30-19-17-26-11-6-8-13-28(26)35(30)36)15-9-14-31-37(2,24-39-3)34-27-12-7-5-10-25(27)16-18-29(34)40(31)4/h5-12,14-19,22-31H,13,20-21,32-37H2,1-4H3,(H-,62,63,64,65);7-25H,26-31H2,1-6H3,(H-,50,51,52,53);5-21H,22-23H2,1-4H3,(H-,48,49,50,51);5-19H,20-21,23-24H2,1-2,4H3/p+4
InChIKeyISNOGFZJPDZWPF-UHFFFAOYSA-R
XLogP39.47
TPSA434.67 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds45
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002897.93
LogP ≤ 539.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid
CID 159394063
2-[5-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indole
CID 76593859
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 173488105
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 129045963
3-benzyl-2-[5-[3-benzyl-5-bromo-3-(cyclopenta-1,4-dien-1-ylmethyl)-1-methylindol-2-ylidene]penta-1,3-dienyl]-1,3-dimethylbenzo[g]indol-1-ium;2-[(1E,3E,5E)-3-benzyl-5-[3-benzyl-5-chloro-1-methyl-3-(2-phenylethyl)indol-2-ylidene]penta-1,3-dienyl]-1-(cyclopenten-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium;2-[(1E,3E,5E)-5-(3-benzyl-1,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-1-(cyclohexen-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium;1-(cyclohexen-1-ylmethyl)-2-[(1E,3E,5E)-5-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,3-dimethylbenzo[e]indol-3-ium;1,1,3-trimethyl-2-[5-[3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]penta-1,3-dienyl]benzo[e]indol-3-ium
CID 161378436
(2E)-1-benzyl-2-[(2E,4E)-5-[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;1,3-dimethyl-2-[5-[1-methyl-3-(3-methylbutyl)-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indole;(2E)-1,3-dimethyl-2-[(2E,4E)-5-[1-methyl-3-(3-methylbutyl)-1-(naphthalen-1-ylmethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indole;1,3-dimethyl-2-[5-[1-methyl-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium;2-[(1E,3E,5E)-5-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,3-dimethyl-1-(naphthalen-1-ylmethyl)benzo[e]indol-3-ium
CID 159035496
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59076947
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
CID 158736098
3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 72526393

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid?
The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid (CID 158793184) is 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid is CC(=O)CC1(C)C(/C=C/C=C2/N(c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc3C2(C)CC(C)=O)=[N+](c2ccc(C(=O)O)cc2)c2ccc([N+](=O)[O-])cc21.CC(C)=CCC1(C)C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)CC=C(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.Cc1ccccc1CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)O)c4ccc5ccccc5c4C3(C)Cc3ccccc3C)CCC2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[C-]#[N+]CC1(C)C(C=CC=C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)CC#N)=[N+](C)c2ccc3ccccc3c21.
What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid?
The InChIKey is ISNOGFZJPDZWPF-UHFFFAOYSA-R. The full InChI is InChI=1S/C58H55ClN2O4.C47H50N2O4.C41H34N4O10.C37H32N4O2/c1-38-14-5-7-18-44(38)36-57(3)50(60(34-32-52(62)63)48-28-24-40-16-9-11-22-46(40)54(48)57)30-26-42-20-13-21-43(56(42)59)27-31-51-58(4,37-45-19-8-6-15-39(45)2)55-47-23-12-10-17-41(47)25-29-49(55)61(51)35-33-53(64)65;1-32(2)24-28-46(5)40(48(30-26-42(50)51)38-22-20-34-14-10-12-16-36(34)44(38)46)18-8-7-9-19-41-47(6,29-25-33(3)4)45-37-17-13-11-15-35(37)21-23-39(45)49(41)31-27-43(52)53;1-24(46)22-40(3)32-20-30(44(52)53)16-18-34(32)42(28-12-8-26(9-13-28)38(48)49)36(40)6-5-7-37-41(4,23-25(2)47)33-21-31(45(54)55)17-19-35(33)43(37)29-14-10-27(11-15-29)39(50)51;1-36(21-22-38)32(41(23-20-33(42)43)30-19-17-26-11-6-8-13-28(26)35(30)36)15-9-14-31-37(2,24-39-3)34-27-12-7-5-10-25(27)16-18-29(34)40(31)4/h5-12,14-19,22-31H,13,20-21,32-37H2,1-4H3,(H-,62,63,64,65);7-25H,26-31H2,1-6H3,(H-,50,51,52,53);5-21H,22-23H2,1-4H3,(H-,48,49,50,51);5-19H,20-21,23-24H2,1-2,4H3/p+4.
What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid?
3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid has a molecular weight of 2897.93 g/mol, XLogP of 39.47, 45 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 158793184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).