dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride

C23H48ClNO — CID 11567287

IUPACdimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C23H48NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)21-23-22-25-23;/h23H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyJQHHCVUYAWPCLA-UHFFFAOYSA-M
MW390.10 g/mol
LogP3.73
Rot. Bonds19

About dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride

dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride (PubChem CID 11567287) has the molecular formula C23H48ClNO and a molecular weight of 390.10 g/mol. Its IUPAC name is dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride
PubChem CID11567287
Molecular FormulaC23H48ClNO
Molecular Weight390.10 g/mol
Exact Mass389.34
IUPAC Namedimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C23H48NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)21-23-22-25-23;/h23H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyJQHHCVUYAWPCLA-UHFFFAOYSA-M
XLogP3.73
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride?
The IUPAC name of dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride (CID 11567287) is dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride.
What is the SMILES notation for dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride?
The canonical SMILES for dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1CO1.[Cl-].
What is the InChIKey of dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride?
The InChIKey is JQHHCVUYAWPCLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)21-23-22-25-23;/h23H,4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride?
dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride has a molecular weight of 390.10 g/mol, XLogP of 3.73, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(oxiran-2-ylmethyl)azanium chloride is sourced from PubChem (CID 11567287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).