14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide

C28H40BrCl2NO4 — CID 164609093

IUPAC14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(C)c(Cl)c(O)c(Cl)c2O)cc1.[Br-]
InChIInChI=1S/C28H39Cl2NO4.BrH/c1-21-15-18-31(19-16-21)17-13-11-9-7-5-3-4-6-8-10-12-14-20-35-28(34)23-22(2)24(29)27(33)25(30)26(23)32;/h15-16,18-19H,3-14,17,20H2,1-2H3,(H-,32,33,34);1H
InChIKeySOADHZHOOJCOEA-UHFFFAOYSA-N
MW605.44 g/mol
LogP4.85
Rot. Bonds16

About 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide

14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide (PubChem CID 164609093) has the molecular formula C28H40BrCl2NO4 and a molecular weight of 605.44 g/mol. Its IUPAC name is 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide.

Molecular Properties

Compound Name14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide
PubChem CID164609093
Molecular FormulaC28H40BrCl2NO4
Molecular Weight605.44 g/mol
Exact Mass603.15
IUPAC Name14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(C)c(Cl)c(O)c(Cl)c2O)cc1.[Br-]
InChIInChI=1S/C28H39Cl2NO4.BrH/c1-21-15-18-31(19-16-21)17-13-11-9-7-5-3-4-6-8-10-12-14-20-35-28(34)23-22(2)24(29)27(33)25(30)26(23)32;/h15-16,18-19H,3-14,17,20H2,1-2H3,(H-,32,33,34);1H
InChIKeySOADHZHOOJCOEA-UHFFFAOYSA-N
XLogP4.85
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.44
LogP ≤ 54.85
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 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide?
The IUPAC name of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide (CID 164609093) is 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide.
What is the SMILES notation for 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide?
The canonical SMILES for 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide is Cc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(C)c(Cl)c(O)c(Cl)c2O)cc1.[Br-].
What is the InChIKey of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide?
The InChIKey is SOADHZHOOJCOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2NO4.BrH/c1-21-15-18-31(19-16-21)17-13-11-9-7-5-3-4-6-8-10-12-14-20-35-28(34)23-22(2)24(29)27(33)25(30)26(23)32;/h15-16,18-19H,3-14,17,20H2,1-2H3,(H-,32,33,34);1H.
What are the key properties of 14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide?
14-(4-methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide has a molecular weight of 605.44 g/mol, XLogP of 4.85, 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 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide is sourced from PubChem (CID 164609093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).