1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

C46H62N2O16S3-2 — CID 149360386

About 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (PubChem CID 149360386) has the molecular formula C46H62N2O16S3-2 and a molecular weight of 995.20 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• PubChem CID: 149360386
• Molecular Formula: C46H62N2O16S3-2
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.33
• IUPAC Name: 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• SMILES: COCCOCCOCCOCC[N+]1=C(C=CC=CC=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/C46H64N2O16S3/c1-45(21-13-33-65(51,52)53)38-34-36(66(54,55)56)18-20-41(38)48(24-26-62-29-30-64-32-31-63-28-27-61-4)42(45)14-9-6-5-7-10-15-43-46(2,22-25-60-3)39-35-37(67(57,58)59)17-19-40(39)47(43)23-12-8-11-16-44(49)50/h5-7,9-10,14-15,17-20,34-35H,8,11-13,16,21-33H2,1-4H3,(H3-,49,50,51,52,53,54,55,56,57,58,59)/p-2
• InChIKey: YHUGQRKBKJZSJJ-UHFFFAOYSA-L
• XLogP: 4.88
• TPSA: 261.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.20
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The IUPAC name of 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (CID 149360386) is 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate.

What is the SMILES notation for 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The canonical SMILES for 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is COCCOCCOCCOCC[N+]1=C(C=CC=CC=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-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The InChIKey is YHUGQRKBKJZSJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H64N2O16S3/c1-45(21-13-33-65(51,52)53)38-34-36(66(54,55)56)18-20-41(38)48(24-26-62-29-30-64-32-31-63-28-27-61-4)42(45)14-9-6-5-7-10-15-43-46(2,22-25-60-3)39-35-37(67(57,58)59)17-19-40(39)47(43)23-12-8-11-16-44(49)50/h5-7,9-10,14-15,17-20,34-35H,8,11-13,16,21-33H2,1-4H3,(H3-,49,50,51,52,53,54,55,56,57,58,59)/p-2.

What are the key properties of 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate has a molecular weight of 995.20 g/mol, XLogP of 4.88, 31 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is sourced from PubChem (CID 149360386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).