2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide

C28H42BrNO4 — CID 164608923

IUPAC2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCOc2cc(C)c(C(=O)O)c(O)c2)cc1.[Br-]
InChIInChI=1S/C28H41NO4.BrH/c1-23-15-18-29(19-16-23)17-13-11-9-7-5-3-4-6-8-10-12-14-20-33-25-21-24(2)27(28(31)32)26(30)22-25;/h15-16,18-19,21-22H,3-14,17,20H2,1-2H3,(H-,30,31,32);1H
InChIKeyHYGLQNNIHQUOTH-UHFFFAOYSA-N
MW536.55 g/mol
LogP3.76
Rot. Bonds17

About 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide

2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide (PubChem CID 164608923) has the molecular formula C28H42BrNO4 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide.

Molecular Properties

Compound Name2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide
PubChem CID164608923
Molecular FormulaC28H42BrNO4
Molecular Weight536.55 g/mol
Exact Mass535.23
IUPAC Name2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCOc2cc(C)c(C(=O)O)c(O)c2)cc1.[Br-]
InChIInChI=1S/C28H41NO4.BrH/c1-23-15-18-29(19-16-23)17-13-11-9-7-5-3-4-6-8-10-12-14-20-33-25-21-24(2)27(28(31)32)26(30)22-25;/h15-16,18-19,21-22H,3-14,17,20H2,1-2H3,(H-,30,31,32);1H
InChIKeyHYGLQNNIHQUOTH-UHFFFAOYSA-N
XLogP3.76
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide?
The IUPAC name of 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide (CID 164608923) is 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide.
What is the SMILES notation for 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide?
The canonical SMILES for 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide is Cc1cc[n+](CCCCCCCCCCCCCCOc2cc(C)c(C(=O)O)c(O)c2)cc1.[Br-].
What is the InChIKey of 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide?
The InChIKey is HYGLQNNIHQUOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO4.BrH/c1-23-15-18-29(19-16-23)17-13-11-9-7-5-3-4-6-8-10-12-14-20-33-25-21-24(2)27(28(31)32)26(30)22-25;/h15-16,18-19,21-22H,3-14,17,20H2,1-2H3,(H-,30,31,32);1H.
What are the key properties of 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide?
2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide has a molecular weight of 536.55 g/mol, XLogP of 3.76, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methyl-4-[14-(4-methylpyridin-1-ium-1-yl)tetradecoxy]benzoic acid bromide is sourced from PubChem (CID 164608923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).