Mecetronium

C20H44N+ — CID 31281

IUPACethyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC
InChIInChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1
InChIKeyVCAVAURZPNANDQ-UHFFFAOYSA-N
MW298.60 g/mol
LogP8.40
Rot. Bonds16

About Mecetronium

Mecetronium (PubChem CID 31281) has the molecular formula C20H44N+ and a molecular weight of 298.60 g/mol. Its IUPAC name is ethyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound NameMecetronium
PubChem CID31281
Molecular FormulaC20H44N+
Molecular Weight298.60 g/mol
Exact Mass298.35
IUPAC Nameethyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC
InChIInChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1
InChIKeyVCAVAURZPNANDQ-UHFFFAOYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms21
Complexity198

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.60
LogP ≤ 58.40
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

Didecyldimethylammonium Chloride
CID 23558
Hexadecyltrimethylammonium Bromide
CID 5974
Decamethonium
CID 2968
Decamethonium dibromide
CID 10921
Hexadecyltrimethylammonium chloride
CID 8154
Dodecyltrimethylammonium chloride
CID 8152
Stearyltrimethylammonium chloride
CID 8155
Dimethyloctadecylamine
CID 15365
Cetyltrimethylammonium
CID 2681
Dodecyltrimethylammonium bromide
CID 14249
Tetradecyltrimethylammonium bromide
CID 14250
Tetradecyltrimethylammonium chloride
CID 20708

Frequently Asked Questions

What is the IUPAC name of Mecetronium?
The IUPAC name of Mecetronium (CID 31281) is ethyl-hexadecyl-dimethylazanium.
What is the SMILES notation for Mecetronium?
The canonical SMILES for Mecetronium is CCCCCCCCCCCCCCCC[N+](C)(C)CC.
What is the InChIKey of Mecetronium?
The InChIKey is VCAVAURZPNANDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1.
What are the key properties of Mecetronium?
Mecetronium has a molecular weight of 298.60 g/mol, XLogP of 8.40, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Mecetronium is sourced from PubChem (CID 31281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).