4-[2-[(1E,3E,5E)-5-[5-[2-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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

C56H63N4O6S+ — CID 71665363

About 4-[2-[(1E,3E,5E)-5-[5-[2-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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 71665363) has the molecular formula C56H63N4O6S+ and a molecular weight of 920.21 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5E)-5-[5-[2-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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: 71665363
• Molecular Formula: C56H63N4O6S+
• Molecular Weight: 920.21 g/mol
• Exact Mass: 919.45
• IUPAC Name: 4-[2-[(1E,3E,5E)-5-[5-[2-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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)NCCCNC(=O)[C@@H](C)c3cccc(C(=O)c4ccccc4)c3)ccc21
• InChI: InChI=1S/C56H62N4O6S/c1-7-59-47-30-28-40(37-51(61)57-32-19-33-58-54(63)39(2)43-23-18-24-44(38-43)53(62)42-21-10-8-11-22-42)36-46(47)55(3,4)49(59)26-12-9-13-27-50-56(5,6)52-45-25-15-14-20-41(45)29-31-48(52)60(50)34-16-17-35-67(64,65)66/h8-15,18,20-31,36,38-39H,7,16-17,19,32-35,37H2,1-6H3,(H2-,57,58,61,63,64,65,66)/p+1/t39-/m0/s1
• InChIKey: CBRZJDMOPIIMFC-KDXMTYKHSA-O
• XLogP: 9.90
• TPSA: 135.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.21
LogP ≤ 5	9.90
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-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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 71665363) is 4-[2-[(1E,3E,5E)-5-[5-[2-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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)NCCCNC(=O)[C@@H](C)c3cccc(C(=O)c4ccccc4)c3)ccc21.

What is the InChIKey of 4-[2-[(1E,3E,5E)-5-[5-[2-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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 CBRZJDMOPIIMFC-KDXMTYKHSA-O. The full InChI is InChI=1S/C56H62N4O6S/c1-7-59-47-30-28-40(37-51(61)57-32-19-33-58-54(63)39(2)43-23-18-24-44(38-43)53(62)42-21-10-8-11-22-42)36-46(47)55(3,4)49(59)26-12-9-13-27-50-56(5,6)52-45-25-15-14-20-41(45)29-31-48(52)60(50)34-16-17-35-67(64,65)66/h8-15,18,20-31,36,38-39H,7,16-17,19,32-35,37H2,1-6H3,(H2-,57,58,61,63,64,65,66)/p+1/t39-/m0/s1.

What are the key properties of 4-[2-[(1E,3E,5E)-5-[5-[2-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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 920.21 g/mol, XLogP of 9.90, 19 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-[3-[[(2S)-2-(3-benzoylphenyl)propanoyl]amino]propylamino]-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 71665363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).