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

C46H62N2O18S4-2 — CID 159099011

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

1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate (PubChem CID 159099011) has the molecular formula C46H62N2O18S4-2 and a molecular weight of 1059.27 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: 1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate
• PubChem CID: 159099011
• Molecular Formula: C46H62N2O18S4-2
• Molecular Weight: 1059.27 g/mol
• Exact Mass: 1058.29
• IUPAC Name: 1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate
• SMILES: COCCOCCOCCOCCC1(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C46H64N2O18S4/c1-45(21-12-32-67(51,52)53)38-34-36(69(57,58)59)17-19-40(38)48(24-13-33-68(54,55)56)42(45)14-8-5-4-6-9-15-43-46(2,22-25-64-28-29-66-31-30-65-27-26-63-3)39-35-37(70(60,61)62)18-20-41(39)47(43)23-11-7-10-16-44(49)50/h4-6,8-9,14-15,17-20,34-35H,7,10-13,16,21-33H2,1-3H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p-2
• InChIKey: KDAQBUSSDAYEBP-UHFFFAOYSA-L
• XLogP: 4.52
• TPSA: 306.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.27
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate?

The IUPAC name of 1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate (CID 159099011) is 1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate.

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

The canonical SMILES for 1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate is COCCOCCOCCOCCC1(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate?

The InChIKey is KDAQBUSSDAYEBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H64N2O18S4/c1-45(21-12-32-67(51,52)53)38-34-36(69(57,58)59)17-19-40(38)48(24-13-33-68(54,55)56)42(45)14-8-5-4-6-9-15-43-46(2,22-25-64-28-29-66-31-30-65-27-26-63-3)39-35-37(70(60,61)62)18-20-41(39)47(43)23-11-7-10-16-44(49)50/h4-6,8-9,14-15,17-20,34-35H,7,10-13,16,21-33H2,1-3H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p-2.

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

1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate has a molecular weight of 1059.27 g/mol, XLogP of 4.52, 32 rotatable bonds, 2 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-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate is sourced from PubChem (CID 159099011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).