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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

C41H55N2O12S2- — CID 146775153

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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (PubChem CID 146775153) has the molecular formula C41H55N2O12S2- and a molecular weight of 832.03 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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• PubChem CID: 146775153
• Molecular Formula: C41H55N2O12S2-
• Molecular Weight: 832.03 g/mol
• Exact Mass: 831.32
• 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-methoxyethoxy)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)CCOCCOCCOCCOC)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C41H56N2O12S2/c1-6-42-35-18-16-31(56(46,47)48)29-33(35)40(2,3)37(42)13-9-7-10-14-38-41(4,20-22-53-25-26-55-28-27-54-24-23-52-5)34-30-32(57(49,50)51)17-19-36(34)43(38)21-12-8-11-15-39(44)45/h7,9-10,13-14,16-19,29-30H,6,8,11-12,15,20-28H2,1-5H3,(H2-,44,45,46,47,48,49,50,51)/p-1
• InChIKey: RSOSXSUFVSEYEB-UHFFFAOYSA-M
• XLogP: 5.40
• TPSA: 194.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.03
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (CID 146775153) 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-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)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)CCOCCOCCOCCOC)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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The InChIKey is RSOSXSUFVSEYEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H56N2O12S2/c1-6-42-35-18-16-31(56(46,47)48)29-33(35)40(2,3)37(42)13-9-7-10-14-38-41(4,20-22-53-25-26-55-28-27-54-24-23-52-5)34-30-32(57(49,50)51)17-19-36(34)43(38)21-12-8-11-15-39(44)45/h7,9-10,13-14,16-19,29-30H,6,8,11-12,15,20-28H2,1-5H3,(H2-,44,45,46,47,48,49,50,51)/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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate has a molecular weight of 832.03 g/mol, XLogP of 5.40, 24 rotatable bonds, 1 hydrogen bond donors, and 12 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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is sourced from PubChem (CID 146775153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).