3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid

C177H170N8O10S+4 — CID 158161515

IUPAC3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid
SMILESCC(C)CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(C)C)c4ccc5ccccc5c4C3(C)Cc3ccccc3)=C2Sc2ccc(C(=O)O)cc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=CC=CC=CC2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc(C(=O)O)cc2)c2ccccc21.CN1C(=Cc2oc3ccccc3[n+]2CCC(=O)O)C(C)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C67H68N2O2S.C55H48N2O2.C28H26N2O3.C27H24N2O3/c1-46(2)40-42-68-58-36-30-50-22-13-15-26-56(50)62(58)66(5,44-48-18-9-7-10-19-48)60(68)38-32-52-24-17-25-53(64(52)72-55-34-28-54(29-35-55)65(70)71)33-39-61-67(6,45-49-20-11-8-12-21-49)63-57-27-16-14-23-51(57)31-37-59(63)69(61)43-41-47(3)4;1-54(37-40-19-7-3-8-20-40)49(57(36-35-51(58)59)48-34-32-43-25-15-17-27-45(43)52(48)54)29-13-6-14-30-50-55(38-41-21-9-4-10-22-41,39-42-23-11-5-12-24-42)53-46-28-18-16-26-44(46)31-33-47(53)56(50)2;1-28(19-20-10-4-3-5-11-20)21-12-6-7-13-22(21)29(2)25(28)18-26-30(17-16-27(31)32)23-14-8-9-15-24(23)33-26;1-27(17-18-12-14-19(15-13-18)26(30)31)20-8-4-5-9-21(20)28(2)24(27)16-25-29(3)22-10-6-7-11-23(22)32-25/h7-16,18-23,26-39,46-47H,17,24-25,40-45H2,1-6H3;3-34H,35-39H2,1-2H3;3-15,18H,16-17,19H2,1-2H3;4-16H,17H2,1-3H3/p+4
InChIKeyFWIDLQXKOLBQGS-UHFFFAOYSA-R
MW2601.42 g/mol
LogP39.07
Rot. Bonds38

About 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid

3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid (PubChem CID 158161515) has the molecular formula C177H170N8O10S+4 and a molecular weight of 2601.42 g/mol. Its IUPAC name is 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid
PubChem CID158161515
Molecular FormulaC177H170N8O10S+4
Molecular Weight2601.42 g/mol
Exact Mass2599.27
IUPAC Name3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid
SMILESCC(C)CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(C)C)c4ccc5ccccc5c4C3(C)Cc3ccccc3)=C2Sc2ccc(C(=O)O)cc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=CC=CC=CC2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc(C(=O)O)cc2)c2ccccc21.CN1C(=Cc2oc3ccccc3[n+]2CCC(=O)O)C(C)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C67H68N2O2S.C55H48N2O2.C28H26N2O3.C27H24N2O3/c1-46(2)40-42-68-58-36-30-50-22-13-15-26-56(50)62(58)66(5,44-48-18-9-7-10-19-48)60(68)38-32-52-24-17-25-53(64(52)72-55-34-28-54(29-35-55)65(70)71)33-39-61-67(6,45-49-20-11-8-12-21-49)63-57-27-16-14-23-51(57)31-37-59(63)69(61)43-41-47(3)4;1-54(37-40-19-7-3-8-20-40)49(57(36-35-51(58)59)48-34-32-43-25-15-17-27-45(43)52(48)54)29-13-6-14-30-50-55(38-41-21-9-4-10-22-41,39-42-23-11-5-12-24-42)53-46-28-18-16-26-44(46)31-33-47(53)56(50)2;1-28(19-20-10-4-3-5-11-20)21-12-6-7-13-22(21)29(2)25(28)18-26-30(17-16-27(31)32)23-14-8-9-15-24(23)33-26;1-27(17-18-12-14-19(15-13-18)26(30)31)20-8-4-5-9-21(20)28(2)24(27)16-25-29(3)22-10-6-7-11-23(22)32-25/h7-16,18-23,26-39,46-47H,17,24-25,40-45H2,1-6H3;3-34H,35-39H2,1-2H3;3-15,18H,16-17,19H2,1-2H3;4-16H,17H2,1-3H3/p+4
InChIKeyFWIDLQXKOLBQGS-UHFFFAOYSA-R
XLogP39.07
TPSA202.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002601.42
LogP ≤ 539.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid (CID 158161515) is 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid is CC(C)CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(C)C)c4ccc5ccccc5c4C3(C)Cc3ccccc3)=C2Sc2ccc(C(=O)O)cc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=CC=CC=CC2=[N+](CCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc(C(=O)O)cc2)c2ccccc21.CN1C(=Cc2oc3ccccc3[n+]2CCC(=O)O)C(C)(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid?
The InChIKey is FWIDLQXKOLBQGS-UHFFFAOYSA-R. The full InChI is InChI=1S/C67H68N2O2S.C55H48N2O2.C28H26N2O3.C27H24N2O3/c1-46(2)40-42-68-58-36-30-50-22-13-15-26-56(50)62(58)66(5,44-48-18-9-7-10-19-48)60(68)38-32-52-24-17-25-53(64(52)72-55-34-28-54(29-35-55)65(70)71)33-39-61-67(6,45-49-20-11-8-12-21-49)63-57-27-16-14-23-51(57)31-37-59(63)69(61)43-41-47(3)4;1-54(37-40-19-7-3-8-20-40)49(57(36-35-51(58)59)48-34-32-43-25-15-17-27-45(43)52(48)54)29-13-6-14-30-50-55(38-41-21-9-4-10-22-41,39-42-23-11-5-12-24-42)53-46-28-18-16-26-44(46)31-33-47(53)56(50)2;1-28(19-20-10-4-3-5-11-20)21-12-6-7-13-22(21)29(2)25(28)18-26-30(17-16-27(31)32)23-14-8-9-15-24(23)33-26;1-27(17-18-12-14-19(15-13-18)26(30)31)20-8-4-5-9-21(20)28(2)24(27)16-25-29(3)22-10-6-7-11-23(22)32-25/h7-16,18-23,26-39,46-47H,17,24-25,40-45H2,1-6H3;3-34H,35-39H2,1-2H3;3-15,18H,16-17,19H2,1-2H3;4-16H,17H2,1-3H3/p+4.
What are the key properties of 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid?
3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid has a molecular weight of 2601.42 g/mol, XLogP of 39.07, 38 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]propanoic acid;3-[2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;4-[(6E)-2-[(E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzoic acid;4-[[1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]indol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 158161515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).