3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

C40H48N4O6S — CID 131953011

About 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 131953011) has the molecular formula C40H48N4O6S and a molecular weight of 712.91 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 131953011
• Molecular Formula: C40H48N4O6S
• Molecular Weight: 712.91 g/mol
• Exact Mass: 712.33
• IUPAC Name: 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C40H48N4O6S/c1-39(2)30-16-10-12-18-32(30)42(26-14-6-9-22-36(45)41-25-28-44-37(46)23-24-38(44)47)34(39)20-7-5-8-21-35-40(3,4)31-17-11-13-19-33(31)43(35)27-15-29-51(48,49)50/h5,7-8,10-13,16-21,23-24H,6,9,14-15,22,25-29H2,1-4H3,(H-,41,45,48,49,50)
• InChIKey: WDYRVKFGIWCNQO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.91
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (CID 131953011) is 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is WDYRVKFGIWCNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O6S/c1-39(2)30-16-10-12-18-32(30)42(26-14-6-9-22-36(45)41-25-28-44-37(46)23-24-38(44)47)34(39)20-7-5-8-21-35-40(3,4)31-17-11-13-19-33(31)43(35)27-15-29-51(48,49)50/h5,7-8,10-13,16-21,23-24H,6,9,14-15,22,25-29H2,1-4H3,(H-,41,45,48,49,50).

What are the key properties of 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 712.91 g/mol, XLogP of 5.39, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 131953011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).