(2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

C41H57N2O13S2- — CID 140652377

About (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

(2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (PubChem CID 140652377) has the molecular formula C41H57N2O13S2- and a molecular weight of 850.04 g/mol. Its IUPAC name is (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• PubChem CID: 140652377
• Molecular Formula: C41H57N2O13S2-
• Molecular Weight: 850.04 g/mol
• Exact Mass: 849.33
• IUPAC Name: (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• SMILES: CC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOCCOCCOCCOC)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C41H58N2O13S2/c1-6-42-35-16-14-31(57(46,47)48)29-33(35)40(2,3)37(42)11-10-12-38-41(4,18-20-53-23-24-55-27-28-56-26-25-54-22-21-52-5)34-30-32(58(49,50)51)15-17-36(34)43(38)19-9-7-8-13-39(44)45/h10-12,14-17,29-30H,6-9,13,18-28H2,1-5H3,(H2-,44,45,46,47,48,49,50,51)/p-1
• InChIKey: YKCSURBLQMXBHV-UHFFFAOYSA-M
• XLogP: 4.86
• TPSA: 204.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.04
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The IUPAC name of (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (CID 140652377) is (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate.

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

The canonical SMILES for (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is CC[N+]1=C(/C=C/C=C2/N(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 (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The InChIKey is YKCSURBLQMXBHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H58N2O13S2/c1-6-42-35-16-14-31(57(46,47)48)29-33(35)40(2,3)37(42)11-10-12-38-41(4,18-20-53-23-24-55-27-28-56-26-25-54-22-21-52-5)34-30-32(58(49,50)51)15-17-36(34)43(38)19-9-7-8-13-39(44)45/h10-12,14-17,29-30H,6-9,13,18-28H2,1-5H3,(H2-,44,45,46,47,48,49,50,51)/p-1.

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

(2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate has a molecular weight of 850.04 g/mol, XLogP of 4.86, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is sourced from PubChem (CID 140652377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).