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

C28H42BrNO4 — CID 164620913

IUPAC14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(C)cc(O)cc2O)cc1.[Br-]
InChIInChI=1S/C28H41NO4.BrH/c1-23-15-18-29(19-16-23)17-13-11-9-7-5-3-4-6-8-10-12-14-20-33-28(32)27-24(2)21-25(30)22-26(27)31;/h15-16,18-19,21-22H,3-14,17,20H2,1-2H3,(H-,30,31,32);1H
InChIKeyJZRKJOREKKZNTD-UHFFFAOYSA-N
MW536.55 g/mol
LogP3.54
Rot. Bonds16

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

14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide (PubChem CID 164620913) has the molecular formula C28H42BrNO4 and a molecular weight of 536.55 g/mol. Its IUPAC name is 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide.

Molecular Properties

Compound Name14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide
PubChem CID164620913
Molecular FormulaC28H42BrNO4
Molecular Weight536.55 g/mol
Exact Mass535.23
IUPAC Name14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(C)cc(O)cc2O)cc1.[Br-]
InChIInChI=1S/C28H41NO4.BrH/c1-23-15-18-29(19-16-23)17-13-11-9-7-5-3-4-6-8-10-12-14-20-33-28(32)27-24(2)21-25(30)22-26(27)31;/h15-16,18-19,21-22H,3-14,17,20H2,1-2H3,(H-,30,31,32);1H
InChIKeyJZRKJOREKKZNTD-UHFFFAOYSA-N
XLogP3.54
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 53.54
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 2,4-dihydroxy-6-methylbenzoate bromide?
The IUPAC name of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide (CID 164620913) is 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide.
What is the SMILES notation for 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide?
The canonical SMILES for 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide is Cc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(C)cc(O)cc2O)cc1.[Br-].
What is the InChIKey of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide?
The InChIKey is JZRKJOREKKZNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO4.BrH/c1-23-15-18-29(19-16-23)17-13-11-9-7-5-3-4-6-8-10-12-14-20-33-28(32)27-24(2)21-25(30)22-26(27)31;/h15-16,18-19,21-22H,3-14,17,20H2,1-2H3,(H-,30,31,32);1H.
What are the key properties of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide?
14-(4-methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide has a molecular weight of 536.55 g/mol, XLogP of 3.54, 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 2,4-dihydroxy-6-methylbenzoate bromide is sourced from PubChem (CID 164620913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).