benzyl-dimethyl-tetradecan-2-ylazanium chlorite

C23H42ClNO2 — CID 139789903

IUPACbenzyl-dimethyl-tetradecan-2-ylazanium chlorite
SMILESCCCCCCCCCCCCC(C)[N+](C)(C)Cc1ccccc1.[O-][Cl+][O-]
InChIInChI=1S/C23H42N.ClO2/c1-5-6-7-8-9-10-11-12-13-15-18-22(2)24(3,4)21-23-19-16-14-17-20-23;2-1-3/h14,16-17,19-20,22H,5-13,15,18,21H2,1-4H3;/q+1;-1
InChIKeyPVZOUVPRTCFEOS-UHFFFAOYSA-N
MW400.05 g/mol
LogP4.58
Rot. Bonds14

About benzyl-dimethyl-tetradecan-2-ylazanium chlorite

benzyl-dimethyl-tetradecan-2-ylazanium chlorite (PubChem CID 139789903) has the molecular formula C23H42ClNO2 and a molecular weight of 400.05 g/mol. Its IUPAC name is benzyl-dimethyl-tetradecan-2-ylazanium chlorite.

Molecular Properties

Compound Namebenzyl-dimethyl-tetradecan-2-ylazanium chlorite
PubChem CID139789903
Molecular FormulaC23H42ClNO2
Molecular Weight400.05 g/mol
Exact Mass399.29
IUPAC Namebenzyl-dimethyl-tetradecan-2-ylazanium chlorite
SMILESCCCCCCCCCCCCC(C)[N+](C)(C)Cc1ccccc1.[O-][Cl+][O-]
InChIInChI=1S/C23H42N.ClO2/c1-5-6-7-8-9-10-11-12-13-15-18-22(2)24(3,4)21-23-19-16-14-17-20-23;2-1-3/h14,16-17,19-20,22H,5-13,15,18,21H2,1-4H3;/q+1;-1
InChIKeyPVZOUVPRTCFEOS-UHFFFAOYSA-N
XLogP4.58
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.05
LogP ≤ 54.58
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

benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
benzyl-hexacosan-11-yl-dimethylazanium bromide
CID 175079917
benzyl-dimethyl-octacosan-11-ylazanium bromide
CID 175073920
benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride
CID 142666827
benzyl-hexadec-1-en-3-yl-dimethylazanium bromide
CID 141427408
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024
azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
CID 174941598
dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
CID 139643433
benzyl-methyl-octyl-propan-2-ylazanium chloride
CID 162516687
benzyl-(henicosan-3-ylamino)-dimethylazanium
CID 174618972
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-tetradecan-2-ylazanium chlorite?
The IUPAC name of benzyl-dimethyl-tetradecan-2-ylazanium chlorite (CID 139789903) is benzyl-dimethyl-tetradecan-2-ylazanium chlorite.
What is the SMILES notation for benzyl-dimethyl-tetradecan-2-ylazanium chlorite?
The canonical SMILES for benzyl-dimethyl-tetradecan-2-ylazanium chlorite is CCCCCCCCCCCCC(C)[N+](C)(C)Cc1ccccc1.[O-][Cl+][O-].
What is the InChIKey of benzyl-dimethyl-tetradecan-2-ylazanium chlorite?
The InChIKey is PVZOUVPRTCFEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N.ClO2/c1-5-6-7-8-9-10-11-12-13-15-18-22(2)24(3,4)21-23-19-16-14-17-20-23;2-1-3/h14,16-17,19-20,22H,5-13,15,18,21H2,1-4H3;/q+1;-1.
What are the key properties of benzyl-dimethyl-tetradecan-2-ylazanium chlorite?
benzyl-dimethyl-tetradecan-2-ylazanium chlorite has a molecular weight of 400.05 g/mol, XLogP of 4.58, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-tetradecan-2-ylazanium chlorite is sourced from PubChem (CID 139789903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).