benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride

C29H57ClNO3P — CID 174856066

IUPACbenzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride
SMILESCCCCCC(CC)P(=O)(O)O.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38N.C8H19O3P.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-3-5-6-7-8(4-2)12(9,10)11;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;8H,3-7H2,1-2H3,(H2,9,10,11);1H/q+1;;/p-1
InChIKeyPAFKAWOPCCJVJF-UHFFFAOYSA-M
MW534.21 g/mol
LogP5.71
Rot. Bonds19

About benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride

benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride (PubChem CID 174856066) has the molecular formula C29H57ClNO3P and a molecular weight of 534.21 g/mol. Its IUPAC name is benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride.

Molecular Properties

Compound Namebenzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride
PubChem CID174856066
Molecular FormulaC29H57ClNO3P
Molecular Weight534.21 g/mol
Exact Mass533.38
IUPAC Namebenzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride
SMILESCCCCCC(CC)P(=O)(O)O.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38N.C8H19O3P.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-3-5-6-7-8(4-2)12(9,10)11;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;8H,3-7H2,1-2H3,(H2,9,10,11);1H/q+1;;/p-1
InChIKeyPAFKAWOPCCJVJF-UHFFFAOYSA-M
XLogP5.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.21
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615
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
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990

Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride?
The IUPAC name of benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride (CID 174856066) is benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride.
What is the SMILES notation for benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride?
The canonical SMILES for benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride is CCCCCC(CC)P(=O)(O)O.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride?
The InChIKey is PAFKAWOPCCJVJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C8H19O3P.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-3-5-6-7-8(4-2)12(9,10)11;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;8H,3-7H2,1-2H3,(H2,9,10,11);1H/q+1;;/p-1.
What are the key properties of benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride?
benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride has a molecular weight of 534.21 g/mol, XLogP of 5.71, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-dimethylazanium;octan-3-ylphosphonic acid;chloride is sourced from PubChem (CID 174856066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).