6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid

C37H49N2O10S2+ — CID 76652540

About 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid

6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid (PubChem CID 76652540) has the molecular formula C37H49N2O10S2+ and a molecular weight of 745.94 g/mol. Its IUPAC name is 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid
• PubChem CID: 76652540
• Molecular Formula: C37H49N2O10S2+
• Molecular Weight: 745.94 g/mol
• Exact Mass: 745.28
• IUPAC Name: 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid
• SMILES: CCN1C(=CC=CC2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)O)C(C)(CCCCCC(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C37H48N2O10S2/c1-5-38-30-20-18-26(50(44,45)46)24-28(30)36(3,22-11-7-9-16-34(40)41)32(38)14-13-15-33-37(4,23-12-8-10-17-35(42)43)29-25-27(51(47,48)49)19-21-31(29)39(33)6-2/h13-15,18-21,24-25H,5-12,16-17,22-23H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49)/p+1
• InChIKey: JQYOOYIOUMCMCT-UHFFFAOYSA-O
• XLogP: 6.86
• TPSA: 189.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.94
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid (CID 76652540) is 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid is CCN1C(=CC=CC2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)O)C(C)(CCCCCC(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid?

The InChIKey is JQYOOYIOUMCMCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48N2O10S2/c1-5-38-30-20-18-26(50(44,45)46)24-28(30)36(3,22-11-7-9-16-34(40)41)32(38)14-13-15-33-37(4,23-12-8-10-17-35(42)43)29-25-27(51(47,48)49)19-21-31(29)39(33)6-2/h13-15,18-21,24-25H,5-12,16-17,22-23H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49)/p+1.

What are the key properties of 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid?

6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid has a molecular weight of 745.94 g/mol, XLogP of 6.86, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3-(5-carboxypentyl)-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1-ethyl-3-methyl-5-sulfoindol-1-ium-3-yl]hexanoic acid is sourced from PubChem (CID 76652540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).