[4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

C37H49N2O11S2+ — CID 123236280

About [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

[4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (PubChem CID 123236280) has the molecular formula C37H49N2O11S2+ and a molecular weight of 761.94 g/mol. Its IUPAC name is [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• PubChem CID: 123236280
• Molecular Formula: C37H49N2O11S2+
• Molecular Weight: 761.94 g/mol
• Exact Mass: 761.28
• IUPAC Name: [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• SMILES: CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOCCOC)ccoc-2c1
• InChI: InChI=1S/C37H48N2O11S2/c1-4-38(19-9-25-51(42,43)44)29-13-15-31-28(17-21-50-34(31)26-29)10-8-11-35-37(2,18-22-49-24-23-48-3)32-27-30(52(45,46)47)14-16-33(32)39(35)20-7-5-6-12-36(40)41/h8,10-11,13-17,21,26-27H,4-7,9,12,18-20,22-25H2,1-3H3,(H2-,40,41,42,43,44,45,46,47)/p+1
• InChIKey: NQOGKVNOGLBFKR-UHFFFAOYSA-O
• XLogP: 5.07
• TPSA: 183.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.94
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The IUPAC name of [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (CID 123236280) is [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The canonical SMILES for [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOCCOC)ccoc-2c1.

What is the InChIKey of [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The InChIKey is NQOGKVNOGLBFKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48N2O11S2/c1-4-38(19-9-25-51(42,43)44)29-13-15-31-28(17-21-50-34(31)26-29)10-8-11-35-37(2,18-22-49-24-23-48-3)32-27-30(52(45,46)47)14-16-33(32)39(35)20-7-5-6-12-36(40)41/h8,10-11,13-17,21,26-27H,4-7,9,12,18-20,22-25H2,1-3H3,(H2-,40,41,42,43,44,45,46,47)/p+1.

What are the key properties of [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

[4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium has a molecular weight of 761.94 g/mol, XLogP of 5.07, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 123236280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).