14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate

C28H41ClNO4+ — CID 164626065

IUPAC14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate
SMILESCc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(O)cc(O)c(Cl)c2C)cc1
InChIInChI=1S/C28H40ClNO4/c1-22-15-18-30(19-16-22)17-13-11-9-7-5-3-4-6-8-10-12-14-20-34-28(33)26-23(2)27(29)25(32)21-24(26)31/h15-16,18-19,21H,3-14,17,20H2,1-2H3,(H-,31,32,33)/p+1
InChIKeyFVSWAIFDKRGYHM-UHFFFAOYSA-O
MW491.09 g/mol
LogP7.19
Rot. Bonds16

About 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate

14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate (PubChem CID 164626065) has the molecular formula C28H41ClNO4+ and a molecular weight of 491.09 g/mol. Its IUPAC name is 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate.

Molecular Properties

Compound Name14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate
PubChem CID164626065
Molecular FormulaC28H41ClNO4+
Molecular Weight491.09 g/mol
Exact Mass490.27
IUPAC Name14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate
SMILESCc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(O)cc(O)c(Cl)c2C)cc1
InChIInChI=1S/C28H40ClNO4/c1-22-15-18-30(19-16-22)17-13-11-9-7-5-3-4-6-8-10-12-14-20-34-28(33)26-23(2)27(29)25(32)21-24(26)31/h15-16,18-19,21H,3-14,17,20H2,1-2H3,(H-,31,32,33)/p+1
InChIKeyFVSWAIFDKRGYHM-UHFFFAOYSA-O
XLogP7.19
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.09
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate 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 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate?
The IUPAC name of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate (CID 164626065) is 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate.
What is the SMILES notation for 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate?
The canonical SMILES for 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate is Cc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(O)cc(O)c(Cl)c2C)cc1.
What is the InChIKey of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate?
The InChIKey is FVSWAIFDKRGYHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H40ClNO4/c1-22-15-18-30(19-16-22)17-13-11-9-7-5-3-4-6-8-10-12-14-20-34-28(33)26-23(2)27(29)25(32)21-24(26)31/h15-16,18-19,21H,3-14,17,20H2,1-2H3,(H-,31,32,33)/p+1.
What are the key properties of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate?
14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate has a molecular weight of 491.09 g/mol, XLogP of 7.19, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate is sourced from PubChem (CID 164626065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).