docosan-3-yl(trimethyl)azanium chloride

C25H54ClN — CID 87279743

IUPACdocosan-3-yl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCC(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C25H54N.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(7-2)26(3,4)5;/h25H,6-24H2,1-5H3;1H/q+1;/p-1
InChIKeyINMFPGFCMVTAFT-UHFFFAOYSA-M
MW404.17 g/mol
LogP5.52
Rot. Bonds20

About docosan-3-yl(trimethyl)azanium chloride

docosan-3-yl(trimethyl)azanium chloride (PubChem CID 87279743) has the molecular formula C25H54ClN and a molecular weight of 404.17 g/mol. Its IUPAC name is docosan-3-yl(trimethyl)azanium chloride.

Molecular Properties

Compound Namedocosan-3-yl(trimethyl)azanium chloride
PubChem CID87279743
Molecular FormulaC25H54ClN
Molecular Weight404.17 g/mol
Exact Mass403.39
IUPAC Namedocosan-3-yl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCC(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C25H54N.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(7-2)26(3,4)5;/h25H,6-24H2,1-5H3;1H/q+1;/p-1
InChIKeyINMFPGFCMVTAFT-UHFFFAOYSA-M
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

trimethyl(octadecan-9-yl)azanium chloride
CID 86184812
decan-5-yl(trimethyl)azanium
CID 71390285
dimethyl-di(octan-3-yl)azanium
CID 155126039
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
N,N-dimethyltetradecan-3-amine oxide
CID 88695896
1-hydroxyicosan-2-yl(trimethyl)azanium
CID 122612180
hydroxy-dimethyl-tetradecan-3-ylazanium
CID 87744782
trimethyl(nonan-5-yl)azanium
CID 14113823
decan-3-yl-ethyl-dihydroxyazanium chloride
CID 87744232
diethyl-hydroxy-icosan-3-ylazanium chloride
CID 87744322
diethyl-hydroxy-tetradecan-3-ylazanium chloride
CID 87744694
tris-decyl(dodecan-3-yl)azanium
CID 157450387

Frequently Asked Questions

What is the IUPAC name of docosan-3-yl(trimethyl)azanium chloride?
The IUPAC name of docosan-3-yl(trimethyl)azanium chloride (CID 87279743) is docosan-3-yl(trimethyl)azanium chloride.
What is the SMILES notation for docosan-3-yl(trimethyl)azanium chloride?
The canonical SMILES for docosan-3-yl(trimethyl)azanium chloride is CCCCCCCCCCCCCCCCCCCC(CC)[N+](C)(C)C.[Cl-].
What is the InChIKey of docosan-3-yl(trimethyl)azanium chloride?
The InChIKey is INMFPGFCMVTAFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(7-2)26(3,4)5;/h25H,6-24H2,1-5H3;1H/q+1;/p-1.
What are the key properties of docosan-3-yl(trimethyl)azanium chloride?
docosan-3-yl(trimethyl)azanium chloride has a molecular weight of 404.17 g/mol, XLogP of 5.52, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for docosan-3-yl(trimethyl)azanium chloride is sourced from PubChem (CID 87279743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).