1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

C43H59N2O13S2- — CID 149371868

About 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (PubChem CID 149371868) has the molecular formula C43H59N2O13S2- and a molecular weight of 876.08 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• PubChem CID: 149371868
• Molecular Formula: C43H59N2O13S2-
• Molecular Weight: 876.08 g/mol
• Exact Mass: 875.35
• IUPAC Name: 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• SMILES: CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOCCOCCOCCOC)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C43H60N2O13S2/c1-6-44-37-18-16-33(59(48,49)50)31-35(37)42(2,3)39(44)13-9-7-10-14-40-43(4,20-22-55-25-26-57-29-30-58-28-27-56-24-23-54-5)36-32-34(60(51,52)53)17-19-38(36)45(40)21-12-8-11-15-41(46)47/h7,9-10,13-14,16-19,31-32H,6,8,11-12,15,20-30H2,1-5H3,(H2-,46,47,48,49,50,51,52,53)/p-1
• InChIKey: YJYSOHXPLZNRCP-UHFFFAOYSA-M
• XLogP: 5.41
• TPSA: 204.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.08
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The IUPAC name of 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (CID 149371868) is 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate.

What is the SMILES notation for 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The canonical SMILES for 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOCCOCCOCCOC)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The InChIKey is YJYSOHXPLZNRCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H60N2O13S2/c1-6-44-37-18-16-33(59(48,49)50)31-35(37)42(2,3)39(44)13-9-7-10-14-40-43(4,20-22-55-25-26-57-29-30-58-28-27-56-24-23-54-5)36-32-34(60(51,52)53)17-19-38(36)45(40)21-12-8-11-15-41(46)47/h7,9-10,13-14,16-19,31-32H,6,8,11-12,15,20-30H2,1-5H3,(H2-,46,47,48,49,50,51,52,53)/p-1.

What are the key properties of 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate has a molecular weight of 876.08 g/mol, XLogP of 5.41, 27 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is sourced from PubChem (CID 149371868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).