1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C49H52N3O10S2- — CID 58122276

About 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 58122276) has the molecular formula C49H52N3O10S2- and a molecular weight of 907.10 g/mol. Its IUPAC name is 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• PubChem CID: 58122276
• Molecular Formula: C49H52N3O10S2-
• Molecular Weight: 907.10 g/mol
• Exact Mass: 906.31
• IUPAC Name: 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CC(S(=O)(=O)[O-])C2=O)c2ccc3ccccc3c21
• InChI: InChI=1S/C49H53N3O10S2/c1-48(2)41(23-9-6-5-7-10-24-42-49(3,4)46-37-22-15-13-20-35(37)27-29-39(46)51(42)31-17-18-32-63(56,57)58)50(38-28-26-34-19-12-14-21-36(34)45(38)48)30-16-8-11-25-44(54)62-52-43(53)33-40(47(52)55)64(59,60)61/h5-7,9-10,12-15,19-24,26-29,40H,8,11,16-18,25,30-33H2,1-4H3,(H-,56,57,58,59,60,61)/p-1
• InChIKey: IGFQGAQGMSLVQR-UHFFFAOYSA-M
• XLogP: 7.74
• TPSA: 184.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.10
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The IUPAC name of 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 58122276) is 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

What is the SMILES notation for 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The canonical SMILES for 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CC(S(=O)(=O)[O-])C2=O)c2ccc3ccccc3c21.

What is the InChIKey of 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The InChIKey is IGFQGAQGMSLVQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H53N3O10S2/c1-48(2)41(23-9-6-5-7-10-24-42-49(3,4)46-37-22-15-13-20-35(37)27-29-39(46)51(42)31-17-18-32-63(56,57)58)50(38-28-26-34-19-12-14-21-36(34)45(38)48)30-16-8-11-25-44(54)62-52-43(53)33-40(47(52)55)64(59,60)61/h5-7,9-10,12-15,19-24,26-29,40H,8,11,16-18,25,30-33H2,1-4H3,(H-,56,57,58,59,60,61)/p-1.

What are the key properties of 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 907.10 g/mol, XLogP of 7.74, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 58122276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).