2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid

C38H45N4O6S+ — CID 91401688

About 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid

2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid (PubChem CID 91401688) has the molecular formula C38H45N4O6S+ and a molecular weight of 685.87 g/mol. Its IUPAC name is 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 91401688
• Molecular Formula: C38H45N4O6S+
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.31
• IUPAC Name: 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
• SMILES: C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C38H44N4O6S/c1-37(2)28-14-11-12-15-31(28)41(24-13-7-10-18-34(43)39-23-25-42-35(44)21-22-36(42)45)33(37)17-9-6-8-16-32-38(3,4)29-26-27(49(46,47)48)19-20-30(29)40(32)5/h6,8-9,11-12,14-17,19-22,26H,7,10,13,18,23-25H2,1-5H3,(H-,39,43,46,47,48)/p+1
• InChIKey: FAKZUFOWWUSQAZ-UHFFFAOYSA-O
• XLogP: 5.34
• TPSA: 127.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid (CID 91401688) is 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid.

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

The canonical SMILES for 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid is C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

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

The InChIKey is FAKZUFOWWUSQAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H44N4O6S/c1-37(2)28-14-11-12-15-31(28)41(24-13-7-10-18-34(43)39-23-25-42-35(44)21-22-36(42)45)33(37)17-9-6-8-16-32-38(3,4)29-26-27(49(46,47)48)19-20-30(29)40(32)5/h6,8-9,11-12,14-17,19-22,26H,7,10,13,18,23-25H2,1-5H3,(H-,39,43,46,47,48)/p+1.

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

2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid has a molecular weight of 685.87 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 91401688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).