1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

C44H62N2O17S3-2 — CID 147380725

About 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (PubChem CID 147380725) has the molecular formula C44H62N2O17S3-2 and a molecular weight of 987.18 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• PubChem CID: 147380725
• Molecular Formula: C44H62N2O17S3-2
• Molecular Weight: 987.18 g/mol
• Exact Mass: 986.32
• IUPAC Name: 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCC[N+]1=C(C=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C44H64N2O17S3/c1-43(17-9-31-64(49,50)51)36-32-34(65(52,53)54)14-16-39(36)46(20-22-60-25-26-62-29-30-63-28-27-61-24-23-59-4)40(43)10-8-11-41-44(2,18-21-58-3)37-33-35(66(55,56)57)13-15-38(37)45(41)19-7-5-6-12-42(47)48/h8,10-11,13-16,32-33H,5-7,9,12,17-31H2,1-4H3,(H3-,47,48,49,50,51,52,53,54,55,56,57)/p-2
• InChIKey: DKXOEZQTWXXYRO-UHFFFAOYSA-L
• XLogP: 3.79
• TPSA: 270.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.18
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The IUPAC name of 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (CID 147380725) is 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate.

What is the SMILES notation for 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The canonical SMILES for 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is COCCOCCOCCOCCOCC[N+]1=C(C=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The InChIKey is DKXOEZQTWXXYRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H64N2O17S3/c1-43(17-9-31-64(49,50)51)36-32-34(65(52,53)54)14-16-39(36)46(20-22-60-25-26-62-29-30-63-28-27-61-24-23-59-4)40(43)10-8-11-41-44(2,18-21-58-3)37-33-35(66(55,56)57)13-15-38(37)45(41)19-7-5-6-12-42(47)48/h8,10-11,13-16,32-33H,5-7,9,12,17-31H2,1-4H3,(H3-,47,48,49,50,51,52,53,54,55,56,57)/p-2.

What are the key properties of 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate has a molecular weight of 987.18 g/mol, XLogP of 3.79, 32 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is sourced from PubChem (CID 147380725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).