6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide

C31H35BrN2O4 — CID 173237871

IUPAC6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide
SMILESCCN(CC)c1ccc2cc(C=Cc3ccc4cccc(C)c4[n+]3CCCCCC(=O)O)c(=O)oc2c1.[Br-]
InChIInChI=1S/C31H34N2O4.BrH/c1-4-32(5-2)27-18-14-24-20-25(31(36)37-28(24)21-27)15-17-26-16-13-23-11-9-10-22(3)30(23)33(26)19-8-6-7-12-29(34)35;/h9-11,13-18,20-21H,4-8,12,19H2,1-3H3;1H
InChIKeyZUAYYCXBULNOCK-UHFFFAOYSA-N
MW579.54 g/mol
LogP3.21
Rot. Bonds11

About 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide

6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide (PubChem CID 173237871) has the molecular formula C31H35BrN2O4 and a molecular weight of 579.54 g/mol. Its IUPAC name is 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide.

Molecular Properties

Compound Name6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide
PubChem CID173237871
Molecular FormulaC31H35BrN2O4
Molecular Weight579.54 g/mol
Exact Mass578.18
IUPAC Name6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide
SMILESCCN(CC)c1ccc2cc(C=Cc3ccc4cccc(C)c4[n+]3CCCCCC(=O)O)c(=O)oc2c1.[Br-]
InChIInChI=1S/C31H34N2O4.BrH/c1-4-32(5-2)27-18-14-24-20-25(31(36)37-28(24)21-27)15-17-26-16-13-23-11-9-10-22(3)30(23)33(26)19-8-6-7-12-29(34)35;/h9-11,13-18,20-21H,4-8,12,19H2,1-3H3;1H
InChIKeyZUAYYCXBULNOCK-UHFFFAOYSA-N
XLogP3.21
TPSA74.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.54
LogP ≤ 53.21
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-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-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-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide?
The IUPAC name of 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide (CID 173237871) is 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide.
What is the SMILES notation for 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide?
The canonical SMILES for 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide is CCN(CC)c1ccc2cc(C=Cc3ccc4cccc(C)c4[n+]3CCCCCC(=O)O)c(=O)oc2c1.[Br-].
What is the InChIKey of 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide?
The InChIKey is ZUAYYCXBULNOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4.BrH/c1-4-32(5-2)27-18-14-24-20-25(31(36)37-28(24)21-27)15-17-26-16-13-23-11-9-10-22(3)30(23)33(26)19-8-6-7-12-29(34)35;/h9-11,13-18,20-21H,4-8,12,19H2,1-3H3;1H.
What are the key properties of 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide?
6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide has a molecular weight of 579.54 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide is sourced from PubChem (CID 173237871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).