(2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid

C113H143ClN8O22S5+2 — CID 159584575

About (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid

(2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid (PubChem CID 159584575) has the molecular formula C113H143ClN8O22S5+2 and a molecular weight of 2161.21 g/mol. Its IUPAC name is (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid
• PubChem CID: 159584575
• Molecular Formula: C113H143ClN8O22S5+2
• Molecular Weight: 2161.21 g/mol
• Exact Mass: 2158.86
• IUPAC Name: (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid
• SMILES: CCN(CC)c1ccc2c(C(C)(C)C)cc(/C=C/C=C/C=C3/N(CCCCCC(=O)NCCC(=O)C(CCCCNC(=O)CCCCCN4/C(=C/C=C5\CCCC(/C=C/C6=[N+](CCCS(=O)(=O)O)c7ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc7C6(C)C)=C5Cl)C(C)(C)c5c4ccc4cc(S(=O)(=O)O)ccc54)NC(=O)C(CC(=O)OCc4ccccc4)Cc4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)[o+]c2c1
• InChI: InChI=1S/C113H141ClN8O22S5/c1-12-118(13-2)86-49-53-91-92(110(3,4)5)76-87(144-100(91)75-86)41-23-16-24-43-101-112(8,9)94-77-89(149(140,141)142)52-57-97(94)120(101)65-29-17-26-45-105(125)116-62-60-99(123)95(117-109(127)84(71-79-35-19-14-20-36-79)73-106(126)143-78-80-37-21-15-22-38-80)42-27-28-61-115-104(124)44-25-18-30-66-122-98-55-46-83-72-88(148(137,138)139)51-54-90(83)107(98)113(10,11)103(122)59-48-82-40-31-39-81(108(82)114)47-58-102-111(6,7)93-74-85(50-56-96(93)121(102)67-34-70-147(134,135)136)119(63-32-68-145(128,129)130)64-33-69-146(131,132)133/h14-16,19-24,35-38,41,43,46-59,72,74-77,84,95H,12-13,17-18,25-34,39-40,42,44-45,60-71,73,78H2,1-11H3,(H6-2,115,116,117,124,125,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142)/p+2/b24-16+,41-23+,101-43+
• InChIKey: YRMFQRNSPULPNY-GLWSYKLASA-P
• XLogP: 20.27
• TPSA: 429.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 53
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2161.21
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid?

The IUPAC name of (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid (CID 159584575) is (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid.

What is the SMILES notation for (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid?

The canonical SMILES for (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid is CCN(CC)c1ccc2c(C(C)(C)C)cc(/C=C/C=C/C=C3/N(CCCCCC(=O)NCCC(=O)C(CCCCNC(=O)CCCCCN4/C(=C/C=C5\CCCC(/C=C/C6=[N+](CCCS(=O)(=O)O)c7ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc7C6(C)C)=C5Cl)C(C)(C)c5c4ccc4cc(S(=O)(=O)O)ccc54)NC(=O)C(CC(=O)OCc4ccccc4)Cc4ccccc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)[o+]c2c1.

What is the InChIKey of (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid?

The InChIKey is YRMFQRNSPULPNY-GLWSYKLASA-P. The full InChI is InChI=1S/C113H141ClN8O22S5/c1-12-118(13-2)86-49-53-91-92(110(3,4)5)76-87(144-100(91)75-86)41-23-16-24-43-101-112(8,9)94-77-89(149(140,141)142)52-57-97(94)120(101)65-29-17-26-45-105(125)116-62-60-99(123)95(117-109(127)84(71-79-35-19-14-20-36-79)73-106(126)143-78-80-37-21-15-22-38-80)42-27-28-61-115-104(124)44-25-18-30-66-122-98-55-46-83-72-88(148(137,138)139)51-54-90(83)107(98)113(10,11)103(122)59-48-82-40-31-39-81(108(82)114)47-58-102-111(6,7)93-74-85(50-56-96(93)121(102)67-34-70-147(134,135)136)119(63-32-68-145(128,129)130)64-33-69-146(131,132)133/h14-16,19-24,35-38,41,43,46-59,72,74-77,84,95H,12-13,17-18,25-34,39-40,42,44-45,60-71,73,78H2,1-11H3,(H6-2,115,116,117,124,125,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142)/p+2/b24-16+,41-23+,101-43+.

What are the key properties of (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid?

(2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid has a molecular weight of 2161.21 g/mol, XLogP of 20.27, 53 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[6-[[5-[(2-benzyl-4-oxo-4-phenylmethoxybutanoyl)amino]-8-[6-[(2E)-2-[(2E,4E)-5-[4-tert-butyl-7-(diethylamino)chromenylium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-6-oxooctyl]amino]-6-oxohexyl]-2-[(2E)-2-[3-[(E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 159584575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).