4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid

C59H69N4O6S+ — CID 71665415

About 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 71665415) has the molecular formula C59H69N4O6S+ and a molecular weight of 962.29 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 71665415
• Molecular Formula: C59H69N4O6S+
• Molecular Weight: 962.29 g/mol
• Exact Mass: 961.49
• IUPAC Name: 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(CC(=O)NCCCCCCNC(=O)[C@@H](C)c3cccc(C(=O)c4ccccc4)c3)ccc21
• InChI: InChI=1S/C59H68N4O6S/c1-7-62-50-33-31-43(40-54(64)60-35-18-8-9-19-36-61-57(66)42(2)46-26-22-27-47(41-46)56(65)45-24-12-10-13-25-45)39-49(50)58(3,4)52(62)29-14-11-15-30-53-59(5,6)55-48-28-17-16-23-44(48)32-34-51(55)63(53)37-20-21-38-70(67,68)69/h10-17,22-34,39,41-42H,7-9,18-21,35-38,40H2,1-6H3,(H2-,60,61,64,66,67,68,69)/p+1/t42-/m0/s1
• InChIKey: DNYCCYRNMFEIDR-WBCKFURZSA-O
• XLogP: 11.07
• TPSA: 135.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.29
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid (CID 71665415) is 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(CC(=O)NCCCCCCNC(=O)[C@@H](C)c3cccc(C(=O)c4ccccc4)c3)ccc21.

What is the InChIKey of 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is DNYCCYRNMFEIDR-WBCKFURZSA-O. The full InChI is InChI=1S/C59H68N4O6S/c1-7-62-50-33-31-43(40-54(64)60-35-18-8-9-19-36-61-57(66)42(2)46-26-22-27-47(41-46)56(65)45-24-12-10-13-25-45)39-49(50)58(3,4)52(62)29-14-11-15-30-53-59(5,6)55-48-28-17-16-23-44(48)32-34-51(55)63(53)37-20-21-38-70(67,68)69/h10-17,22-34,39,41-42H,7-9,18-21,35-38,40H2,1-6H3,(H2-,60,61,64,66,67,68,69)/p+1/t42-/m0/s1.

What are the key properties of 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid?

4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 962.29 g/mol, XLogP of 11.07, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E,3E,5E)-5-[5-[2-[6-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]hexylamino]-2-oxoethyl]-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 71665415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).