6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

C31H37N2O4+ — CID 175678563

About 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (PubChem CID 175678563) has the molecular formula C31H37N2O4+ and a molecular weight of 501.65 g/mol. Its IUPAC name is 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 175678563
• Molecular Formula: C31H37N2O4+
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.27
• IUPAC Name: 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
• SMILES: CCN(CC)c1ccc2cc(/C=C/C3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)c(=O)oc2c1
• InChI: InChI=1S/C31H36N2O4/c1-5-32(6-2)24-17-15-22-20-23(30(36)37-27(22)21-24)16-18-28-31(3,4)25-12-9-10-13-26(25)33(28)19-11-7-8-14-29(34)35/h9-10,12-13,15-18,20-21H,5-8,11,14,19H2,1-4H3/p+1
• InChIKey: GMVLPTYFYUJNTK-UHFFFAOYSA-O
• XLogP: 6.37
• TPSA: 73.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (CID 175678563) is 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is CCN(CC)c1ccc2cc(/C=C/C3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)c(=O)oc2c1.

What is the InChIKey of 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The InChIKey is GMVLPTYFYUJNTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36N2O4/c1-5-32(6-2)24-17-15-22-20-23(30(36)37-27(22)21-24)16-18-28-31(3,4)25-12-9-10-13-26(25)33(28)19-11-7-8-14-29(34)35/h9-10,12-13,15-18,20-21H,5-8,11,14,19H2,1-4H3/p+1.

What are the key properties of 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 501.65 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 175678563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).