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

C28H41BrClNO4 — CID 164626064

IUPAC14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(O)cc(O)c(Cl)c2C)cc1.[Br-]
InChIInChI=1S/C28H40ClNO4.BrH/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);1H
InChIKeyHFUOXBKSFZUART-UHFFFAOYSA-N
MW571.00 g/mol
LogP4.20
Rot. Bonds16

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

14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide (PubChem CID 164626064) has the molecular formula C28H41BrClNO4 and a molecular weight of 571.00 g/mol. Its IUPAC name is 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide.

Molecular Properties

Compound Name14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide
PubChem CID164626064
Molecular FormulaC28H41BrClNO4
Molecular Weight571.00 g/mol
Exact Mass569.19
IUPAC Name14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(O)cc(O)c(Cl)c2C)cc1.[Br-]
InChIInChI=1S/C28H40ClNO4.BrH/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);1H
InChIKeyHFUOXBKSFZUART-UHFFFAOYSA-N
XLogP4.20
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.00
LogP ≤ 54.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide?
The IUPAC name of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide (CID 164626064) is 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide.
What is the SMILES notation for 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide?
The canonical SMILES for 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide is Cc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(O)cc(O)c(Cl)c2C)cc1.[Br-].
What is the InChIKey of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide?
The InChIKey is HFUOXBKSFZUART-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClNO4.BrH/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);1H.
What are the key properties of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide?
14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide has a molecular weight of 571.00 g/mol, XLogP of 4.20, 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 bromide is sourced from PubChem (CID 164626064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).