6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide

C24H29BrN2O4 — CID 135222076

IUPAC6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
SMILESCCN(CC)c1ccc2cc(-c3cc[n+](CCCCCC(=O)O)cc3)c(=O)oc2c1.[Br-]
InChIInChI=1S/C24H28N2O4.BrH/c1-3-26(4-2)20-10-9-19-16-21(24(29)30-22(19)17-20)18-11-14-25(15-12-18)13-7-5-6-8-23(27)28;/h9-12,14-17H,3-8,13H2,1-2H3;1H
InChIKeyFYXSNZSSDPOFJK-UHFFFAOYSA-N
MW489.41 g/mol
LogP1.24
Rot. Bonds10

About 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide

6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide (PubChem CID 135222076) has the molecular formula C24H29BrN2O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide.

Molecular Properties

Compound Name6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
PubChem CID135222076
Molecular FormulaC24H29BrN2O4
Molecular Weight489.41 g/mol
Exact Mass488.13
IUPAC Name6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
SMILESCCN(CC)c1ccc2cc(-c3cc[n+](CCCCCC(=O)O)cc3)c(=O)oc2c1.[Br-]
InChIInChI=1S/C24H28N2O4.BrH/c1-3-26(4-2)20-10-9-19-16-21(24(29)30-22(19)17-20)18-11-14-25(15-12-18)13-7-5-6-8-23(27)28;/h9-12,14-17H,3-8,13H2,1-2H3;1H
InChIKeyFYXSNZSSDPOFJK-UHFFFAOYSA-N
XLogP1.24
TPSA74.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide?
The IUPAC name of 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide (CID 135222076) is 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide.
What is the SMILES notation for 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide?
The canonical SMILES for 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide is CCN(CC)c1ccc2cc(-c3cc[n+](CCCCCC(=O)O)cc3)c(=O)oc2c1.[Br-].
What is the InChIKey of 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide?
The InChIKey is FYXSNZSSDPOFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4.BrH/c1-3-26(4-2)20-10-9-19-16-21(24(29)30-22(19)17-20)18-11-14-25(15-12-18)13-7-5-6-8-23(27)28;/h9-12,14-17H,3-8,13H2,1-2H3;1H.
What are the key properties of 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide?
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide has a molecular weight of 489.41 g/mol, XLogP of 1.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide is sourced from PubChem (CID 135222076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).