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

C36H43N4O6S+ — CID 91200770

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

2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid (PubChem CID 91200770) has the molecular formula C36H43N4O6S+ and a molecular weight of 659.83 g/mol. Its IUPAC name is 2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 91200770
• Molecular Formula: C36H43N4O6S+
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.29
• IUPAC Name: 2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
• SMILES: C[N+]1=C(C=CC=C2N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C36H42N4O6S/c1-35(2)26-12-8-9-13-29(26)39(22-10-6-7-16-32(41)37-21-23-40-33(42)19-20-34(40)43)31(35)15-11-14-30-36(3,4)27-24-25(47(44,45)46)17-18-28(27)38(30)5/h8-9,11-15,17-20,24H,6-7,10,16,21-23H2,1-5H3,(H-,37,41,44,45,46)/p+1
• InChIKey: PCSJLXLZGSJAOE-UHFFFAOYSA-O
• XLogP: 4.78
• TPSA: 127.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid (CID 91200770) is 2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid.

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

The canonical SMILES for 2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid is C[N+]1=C(C=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-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

The InChIKey is PCSJLXLZGSJAOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H42N4O6S/c1-35(2)26-12-8-9-13-29(26)39(22-10-6-7-16-32(41)37-21-23-40-33(42)19-20-34(40)43)31(35)15-11-14-30-36(3,4)27-24-25(47(44,45)46)17-18-28(27)38(30)5/h8-9,11-15,17-20,24H,6-7,10,16,21-23H2,1-5H3,(H-,37,41,44,45,46)/p+1.

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

2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid has a molecular weight of 659.83 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 91200770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).