4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

C43H53N3O9S — CID 11411739

About 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 11411739) has the molecular formula C43H53N3O9S and a molecular weight of 787.98 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 11411739
• Molecular Formula: C43H53N3O9S
• Molecular Weight: 787.98 g/mol
• Exact Mass: 787.35
• IUPAC Name: 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(CC(=O)NC3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)ccc21
• InChI: InChI=1S/C43H53N3O9S/c1-6-45-31-20-18-27(25-36(48)44-38-40(50)39(49)33(26-47)55-41(38)51)24-30(31)42(2,3)34(45)16-8-7-9-17-35-43(4,5)37-29-15-11-10-14-28(29)19-21-32(37)46(35)22-12-13-23-56(52,53)54/h7-11,14-21,24,33,38-41,47,49-51H,6,12-13,22-23,25-26H2,1-5H3,(H-,44,48,52,53,54)/t33-,38?,39-,40-,41?/m1/s1
• InChIKey: SMMQOCFMZNWMMA-QJGYDMOWSA-N
• XLogP: 3.81
• TPSA: 182.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.98
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (CID 11411739) is 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(CC(=O)NC3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)ccc21.

What is the InChIKey of 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is SMMQOCFMZNWMMA-QJGYDMOWSA-N. The full InChI is InChI=1S/C43H53N3O9S/c1-6-45-31-20-18-27(25-36(48)44-38-40(50)39(49)33(26-47)55-41(38)51)24-30(31)42(2,3)34(45)16-8-7-9-17-35-43(4,5)37-29-15-11-10-14-28(29)19-21-32(37)46(35)22-12-13-23-56(52,53)54/h7-11,14-21,24,33,38-41,47,49-51H,6,12-13,22-23,25-26H2,1-5H3,(H-,44,48,52,53,54)/t33-,38?,39-,40-,41?/m1/s1.

What are the key properties of 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 787.98 g/mol, XLogP of 3.81, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-[2-oxo-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 11411739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).