trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride

C23H48ClNO2 — CID 12573191

IUPACtrimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C23H48NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23(25)22-24(2,3)4;/h5-22H2,1-4H3;1H/q+1;/p-1
InChIKeyPKYOFJVQCSAKSV-UHFFFAOYSA-M
MW406.10 g/mol
LogP3.50
Rot. Bonds19

About trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride

trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride (PubChem CID 12573191) has the molecular formula C23H48ClNO2 and a molecular weight of 406.10 g/mol. Its IUPAC name is trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride
PubChem CID12573191
Molecular FormulaC23H48ClNO2
Molecular Weight406.10 g/mol
Exact Mass405.34
IUPAC Nametrimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C23H48NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23(25)22-24(2,3)4;/h5-22H2,1-4H3;1H/q+1;/p-1
InChIKeyPKYOFJVQCSAKSV-UHFFFAOYSA-M
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride?
The IUPAC name of trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride (CID 12573191) is trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride.
What is the SMILES notation for trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride?
The canonical SMILES for trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride is CCCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride?
The InChIKey is PKYOFJVQCSAKSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23(25)22-24(2,3)4;/h5-22H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride?
trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride has a molecular weight of 406.10 g/mol, XLogP of 3.50, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride is sourced from PubChem (CID 12573191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).