2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid

2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 91048148) has the molecular formula C96H120N16O11S3+2 and a molecular weight of 1770.32 g/mol. Its IUPAC name is 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name	2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid
PubChem CID	91048148
Molecular Formula	C96H120N16O11S3+2
Molecular Weight	1770.32 g/mol
Exact Mass	1768.85
IUPAC Name	2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILES	CCN(CC)c1ccc2nc3ccc(/N=N/c4ccc(N(C)CCCC(=O)NCCCC[C@H](NC(=O)C5(NC(=O)c6ccc(-c7csc(N8CCN(C)CC8)n7)cc6)CCCCC5)C(=O)NCCNC(=O)CCCCCN5C(=CC=CC=CC6=[N+](CC)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)C6=C5C=CC(S(=O)(=O)O)C6)cc4)cc3[n+](-c3ccccc3)c2c1
InChI	InChI=1S/C96H118N16O11S3/c1-10-108(11-2)73-44-48-79-85(63-73)112(72-28-17-13-18-29-72)84-62-70(41-47-78(84)100-79)105-104-69-39-42-71(43-40-69)107(9)56-27-34-89(114)97-53-25-22-30-80(101-92(117)96(51-23-16-24-52-96)103-90(115)68-37-35-67(36-38-68)81-66-124-93(102-81)109-60-58-106(8)59-61-109)91(116)99-55-54-98-88(113)33-21-15-26-57-111-83-50-46-75(126(121,122)123)65-77(83)95(6,7)87(111)32-20-14-19-31-86-94(4,5)76-64-74(125(118,119)120)45-49-82(76)110(86)12-3/h13-14,17-20,28-29,31-32,35-50,62-64,66,75,80H,10-12,15-16,21-27,30,33-34,51-61,65H2,1-9H3,(H5-2,97,98,99,101,103,113,114,115,116,117,118,119,120,121,122,123)/p+2/t75?,80-/m0/s1
InChIKey	KMGLITPDPGSZHT-UXEUAUQSSA-P
XLogP	14.87
TPSA	327.83 Å²
H-Bond Donors	7
H-Bond Acceptors	19
Rotatable Bonds	38
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1770.32
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 91048148) is 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid is CCN(CC)c1ccc2nc3ccc(/N=N/c4ccc(N(C)CCCC(=O)NCCCC[C@H](NC(=O)C5(NC(=O)c6ccc(-c7csc(N8CCN(C)CC8)n7)cc6)CCCCC5)C(=O)NCCNC(=O)CCCCCN5C(=CC=CC=CC6=[N+](CC)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)C6=C5C=CC(S(=O)(=O)O)C6)cc4)cc3[n+](-c3ccccc3)c2c1.

What is the InChIKey of 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is KMGLITPDPGSZHT-UXEUAUQSSA-P. The full InChI is InChI=1S/C96H118N16O11S3/c1-10-108(11-2)73-44-48-79-85(63-73)112(72-28-17-13-18-29-72)84-62-70(41-47-78(84)100-79)105-104-69-39-42-71(43-40-69)107(9)56-27-34-89(114)97-53-25-22-30-80(101-92(117)96(51-23-16-24-52-96)103-90(115)68-37-35-67(36-38-68)81-66-124-93(102-81)109-60-58-106(8)59-61-109)91(116)99-55-54-98-88(113)33-21-15-26-57-111-83-50-46-75(126(121,122)123)65-77(83)95(6,7)87(111)32-20-14-19-31-86-94(4,5)76-64-74(125(118,119)120)45-49-82(76)110(86)12-3/h13-14,17-20,28-29,31-32,35-50,62-64,66,75,80H,10-12,15-16,21-27,30,33-34,51-61,65H2,1-9H3,(H5-2,97,98,99,101,103,113,114,115,116,117,118,119,120,121,122,123)/p+2/t75?,80-/m0/s1.

What are the key properties of 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid?

Where does this data come from?

All data for 2-[5-[1-[6-[2-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 91048148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).