(2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate

C89H115N17O10S — CID 59414102

About (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate

(2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate (PubChem CID 59414102) has the molecular formula C89H115N17O10S and a molecular weight of 1615.07 g/mol. Its IUPAC name is (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 59414102
• Molecular Formula: C89H115N17O10S
• Molecular Weight: 1615.07 g/mol
• Exact Mass: 1613.87
• IUPAC Name: (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate
• SMILES: C/C=C/C=C1/N(C(C)CCCCC(=O)NCc2cn(CCCCC(NC(=O)[C@H](CCCCNC(=O)CCCN(C)c3ccc(/N=N/c4ccc5nc6ccc(N(CC)CC)cc6[n+](-c6ccccc6)c5c4)cc3)NC(=O)C3(NC(=O)c4ccc(N5CCN(CC)CC5)cc4)CCCCC3)C(=O)O)nn2)c2ccc(S(=O)(=O)[O-])cc2C1(C)C
• InChI: InChI=1S/C89H115N17O10S/c1-9-13-32-81-88(6,7)73-60-72(117(114,115)116)45-48-78(73)105(81)63(5)27-18-19-33-83(108)91-61-67-62-104(99-98-67)53-25-21-31-77(86(111)112)93-85(110)76(94-87(113)89(49-22-15-23-50-89)95-84(109)64-35-40-69(41-36-64)103-56-54-101(10-2)55-57-103)30-20-24-51-90-82(107)34-26-52-100(8)68-42-37-65(38-43-68)96-97-66-39-46-74-79(58-66)106(70-28-16-14-17-29-70)80-59-71(102(11-3)12-4)44-47-75(80)92-74/h9,13-14,16-17,28-29,32,35-48,58-60,62-63,76-77H,10-12,15,18-27,30-31,33-34,49-57,61H2,1-8H3,(H6-,90,91,93,94,95,107,108,109,110,111,112,113,114,115,116)/b13-9+,81-32+/t63?,76-,77?/m0/s1
• InChIKey: ZQLGOPSIQNXAHY-VZAURETESA-N
• XLogP: 12.95
• TPSA: 328.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1615.07
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate (CID 59414102) is (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate is C/C=C/C=C1/N(C(C)CCCCC(=O)NCc2cn(CCCCC(NC(=O)[C@H](CCCCNC(=O)CCCN(C)c3ccc(/N=N/c4ccc5nc6ccc(N(CC)CC)cc6[n+](-c6ccccc6)c5c4)cc3)NC(=O)C3(NC(=O)c4ccc(N5CCN(CC)CC5)cc4)CCCCC3)C(=O)O)nn2)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.

What is the InChIKey of (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate?

The InChIKey is ZQLGOPSIQNXAHY-VZAURETESA-N. The full InChI is InChI=1S/C89H115N17O10S/c1-9-13-32-81-88(6,7)73-60-72(117(114,115)116)45-48-78(73)105(81)63(5)27-18-19-33-83(108)91-61-67-62-104(99-98-67)53-25-21-31-77(86(111)112)93-85(110)76(94-87(113)89(49-22-15-23-50-89)95-84(109)64-35-40-69(41-36-64)103-56-54-101(10-2)55-57-103)30-20-24-51-90-82(107)34-26-52-100(8)68-42-37-65(38-43-68)96-97-66-39-46-74-79(58-66)106(70-28-16-14-17-29-70)80-59-71(102(11-3)12-4)44-47-75(80)92-74/h9,13-14,16-17,28-29,32,35-48,58-60,62-63,76-77H,10-12,15,18-27,30-31,33-34,49-57,61H2,1-8H3,(H6-,90,91,93,94,95,107,108,109,110,111,112,113,114,115,116)/b13-9+,81-32+/t63?,76-,77?/m0/s1.

What are the key properties of (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate has a molecular weight of 1615.07 g/mol, XLogP of 12.95, 40 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-but-2-enylidene]-1-[7-[[1-[5-carboxy-5-[[(2S)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]pentyl]triazol-4-yl]methylamino]-7-oxoheptan-2-yl]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 59414102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).