6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid

C43H59N2O12S2+ — CID 123503840

About 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid

6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 123503840) has the molecular formula C43H59N2O12S2+ and a molecular weight of 860.08 g/mol. Its IUPAC name is 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 123503840
• Molecular Formula: C43H59N2O12S2+
• Molecular Weight: 860.08 g/mol
• Exact Mass: 859.35
• IUPAC Name: 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
• SMILES: CC[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOCCOCCOCCOC)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C43H58N2O12S2/c1-6-44-37-20-18-33(58(48,49)50)31-35(37)42(2,3)39(44)15-11-8-7-9-12-16-40-43(4,22-24-55-27-28-57-30-29-56-26-25-54-5)36-32-34(59(51,52)53)19-21-38(36)45(40)23-14-10-13-17-41(46)47/h7-9,11-12,15-16,18-21,31-32H,6,10,13-14,17,22-30H2,1-5H3,(H2-,46,47,48,49,50,51,52,53)/p+1
• InChIKey: FZCPKIAMZSJTRQ-UHFFFAOYSA-O
• XLogP: 6.64
• TPSA: 189.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.08
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid (CID 123503840) is 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid is CC[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOCCOCCOCCOC)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid?

The InChIKey is FZCPKIAMZSJTRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H58N2O12S2/c1-6-44-37-20-18-33(58(48,49)50)31-35(37)42(2,3)39(44)15-11-8-7-9-12-16-40-43(4,22-24-55-27-28-57-30-29-56-26-25-54-5)36-32-34(59(51,52)53)19-21-38(36)45(40)23-14-10-13-17-41(46)47/h7-9,11-12,15-16,18-21,31-32H,6,10,13-14,17,22-30H2,1-5H3,(H2-,46,47,48,49,50,51,52,53)/p+1.

What are the key properties of 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid?

6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 860.08 g/mol, XLogP of 6.64, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 123503840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).