(2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C96H122N13O11S2+ — CID 159653553

About (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

(2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 159653553) has the molecular formula C96H122N13O11S2+ and a molecular weight of 1698.25 g/mol. Its IUPAC name is (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 159653553
• Molecular Formula: C96H122N13O11S2+
• Molecular Weight: 1698.25 g/mol
• Exact Mass: 1696.88
• IUPAC Name: (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1CCN(c2ccc(C(=O)NC3(C(=O)C[C@@H](CCCCNC(=O)CCCN(C)c4ccc(/N=N/c5ccc6nc7ccc(N(CC)CC)cc7[n+](-c7ccccc7)c6c5)cc4)C(=O)NCCCC(=O)CCCCCN4/C(=C\C=C\C=C\C5N(CC)c6ccc(S(=O)(=O)O)cc6C5(C)C)C(C)(C)c5cc(S(=O)(=O)O)ccc54)CCCCC3)cc2)CC1
• InChI: InChI=1S/C96H121N13O11S2/c1-10-104-60-62-106(63-61-104)74-43-38-69(39-44-74)93(114)100-96(54-24-17-25-55-96)90(111)64-70(30-23-26-56-97-91(112)37-29-58-103(9)73-45-40-71(41-46-73)101-102-72-42-50-82-86(65-72)109(75-31-18-14-19-32-75)87-66-76(105(11-2)12-3)47-51-83(87)99-82)92(113)98-57-28-34-77(110)33-20-16-27-59-108-85-53-49-79(122(118,119)120)68-81(85)95(7,8)89(108)36-22-15-21-35-88-94(5,6)80-67-78(121(115,116)117)48-52-84(80)107(88)13-4/h14-15,18-19,21-22,31-32,35-36,38-53,65-68,70,88H,10-13,16-17,20,23-30,33-34,37,54-64H2,1-9H3,(H4-,97,98,100,112,113,114,115,116,117,118,119,120)/p+1/b22-15+,35-21+,89-36-/t70-,88?/m1/s1
• InChIKey: MRWODPFYJSZOHD-OWRYBEKBSA-O
• XLogP: 16.78
• TPSA: 291.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.25
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 159653553) is (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is CCN1CCN(c2ccc(C(=O)NC3(C(=O)C[C@@H](CCCCNC(=O)CCCN(C)c4ccc(/N=N/c5ccc6nc7ccc(N(CC)CC)cc7[n+](-c7ccccc7)c6c5)cc4)C(=O)NCCCC(=O)CCCCCN4/C(=C\C=C\C=C\C5N(CC)c6ccc(S(=O)(=O)O)cc6C5(C)C)C(C)(C)c5cc(S(=O)(=O)O)ccc54)CCCCC3)cc2)CC1.

What is the InChIKey of (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is MRWODPFYJSZOHD-OWRYBEKBSA-O. The full InChI is InChI=1S/C96H121N13O11S2/c1-10-104-60-62-106(63-61-104)74-43-38-69(39-44-74)93(114)100-96(54-24-17-25-55-96)90(111)64-70(30-23-26-56-97-91(112)37-29-58-103(9)73-45-40-71(41-46-73)101-102-72-42-50-82-86(65-72)109(75-31-18-14-19-32-75)87-66-76(105(11-2)12-3)47-51-83(87)99-82)92(113)98-57-28-34-77(110)33-20-16-27-59-108-85-53-49-79(122(118,119)120)68-81(85)95(7,8)89(108)36-22-15-21-35-88-94(5,6)80-67-78(121(115,116)117)48-52-84(80)107(88)13-4/h14-15,18-19,21-22,31-32,35-36,38-53,65-68,70,88H,10-13,16-17,20,23-30,33-34,37,54-64H2,1-9H3,(H4-,97,98,100,112,113,114,115,116,117,118,119,120)/p+1/b22-15+,35-21+,89-36-/t70-,88?/m1/s1.

What are the key properties of (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

(2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1698.25 g/mol, XLogP of 16.78, 40 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[9-[[(2R)-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoylamino]-2-[2-[1-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]cyclohexyl]-2-oxoethyl]hexanoyl]amino]-6-oxononyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 159653553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).