sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride

C28H43ClNNaO2 — CID 174747093

IUPACsodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1.[Cl-].[Na+]
InChIInChI=1S/C21H38N.C7H6O2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;8-7(9)6-4-2-1-3-5-6;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1-5H,(H,8,9);1H;/q+1;;;+1/p-2
InChIKeyZLRLKLWUZGDFTP-UHFFFAOYSA-L
MW484.10 g/mol
LogP0.24
Rot. Bonds14

About sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride

sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride (PubChem CID 174747093) has the molecular formula C28H43ClNNaO2 and a molecular weight of 484.10 g/mol. Its IUPAC name is sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride.

Molecular Properties

Compound Namesodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
PubChem CID174747093
Molecular FormulaC28H43ClNNaO2
Molecular Weight484.10 g/mol
Exact Mass483.29
IUPAC Namesodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1.[Cl-].[Na+]
InChIInChI=1S/C21H38N.C7H6O2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;8-7(9)6-4-2-1-3-5-6;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1-5H,(H,8,9);1H;/q+1;;;+1/p-2
InChIKeyZLRLKLWUZGDFTP-UHFFFAOYSA-L
XLogP0.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.10
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride?
The IUPAC name of sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride (CID 174747093) is sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride.
What is the SMILES notation for sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride?
The canonical SMILES for sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1.[Cl-].[Na+].
What is the InChIKey of sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride?
The InChIKey is ZLRLKLWUZGDFTP-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H38N.C7H6O2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;8-7(9)6-4-2-1-3-5-6;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1-5H,(H,8,9);1H;/q+1;;;+1/p-2.
What are the key properties of sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride?
sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride has a molecular weight of 484.10 g/mol, XLogP of 0.24, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride is sourced from PubChem (CID 174747093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).