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

C48H66N2O17S3-2 — CID 159038815

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

1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate (PubChem CID 159038815) has the molecular formula C48H66N2O17S3-2 and a molecular weight of 1039.25 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: 1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate
• PubChem CID: 159038815
• Molecular Formula: C48H66N2O17S3-2
• Molecular Weight: 1039.25 g/mol
• Exact Mass: 1038.35
• IUPAC Name: 1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCCC1(C)C(=CC=CC=CC=CC2=[N+](CCOC)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C48H68N2O17S3/c1-47(21-13-35-68(53,54)55)40-36-38(69(56,57)58)18-20-43(40)50(24-26-62-3)44(47)14-9-6-5-7-10-15-45-48(2,22-25-64-29-30-66-33-34-67-32-31-65-28-27-63-4)41-37-39(70(59,60)61)17-19-42(41)49(45)23-12-8-11-16-46(51)52/h5-7,9-10,14-15,17-20,36-37H,8,11-13,16,21-35H2,1-4H3,(H3-,51,52,53,54,55,56,57,58,59,60,61)/p-2
• InChIKey: JVUCBQLRDUTJJU-UHFFFAOYSA-L
• XLogP: 4.90
• TPSA: 270.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.25
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate (CID 159038815) is 1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate.

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

The canonical SMILES for 1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate is COCCOCCOCCOCCOCCC1(C)C(=CC=CC=CC=CC2=[N+](CCOC)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.

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

The InChIKey is JVUCBQLRDUTJJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H68N2O17S3/c1-47(21-13-35-68(53,54)55)40-36-38(69(56,57)58)18-20-43(40)50(24-26-62-3)44(47)14-9-6-5-7-10-15-45-48(2,22-25-64-29-30-66-33-34-67-32-31-65-28-27-63-4)41-37-39(70(59,60)61)17-19-42(41)49(45)23-12-8-11-16-46(51)52/h5-7,9-10,14-15,17-20,36-37H,8,11-13,16,21-35H2,1-4H3,(H3-,51,52,53,54,55,56,57,58,59,60,61)/p-2.

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

1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate has a molecular weight of 1039.25 g/mol, XLogP of 4.90, 34 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate is sourced from PubChem (CID 159038815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).