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

C22H46ClNO2 — CID 18526975

IUPACdimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[NH+](C)C.[Cl-]
InChIInChI=1S/C22H45NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24)21-23(2)3;/h4-21H2,1-3H3;1H
InChIKeyWVIBZTPKYHDHQU-UHFFFAOYSA-N
MW392.07 g/mol
LogP1.94
Rot. Bonds19

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

dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride (PubChem CID 18526975) has the molecular formula C22H46ClNO2 and a molecular weight of 392.07 g/mol. Its IUPAC name is dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride
PubChem CID18526975
Molecular FormulaC22H46ClNO2
Molecular Weight392.07 g/mol
Exact Mass391.32
IUPAC Namedimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[NH+](C)C.[Cl-]
InChIInChI=1S/C22H45NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24)21-23(2)3;/h4-21H2,1-3H3;1H
InChIKeyWVIBZTPKYHDHQU-UHFFFAOYSA-N
XLogP1.94
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.07
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
ditridecyl oxalate
CID 18377796
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404
hexyl hexanoate;octyl octanoate
CID 174373592
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride?
The IUPAC name of dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride (CID 18526975) is dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride.
What is the SMILES notation for dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride?
The canonical SMILES for dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride is CCCCCCCCCCCCCCCCCCOC(=O)C[NH+](C)C.[Cl-].
What is the InChIKey of dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride?
The InChIKey is WVIBZTPKYHDHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24)21-23(2)3;/h4-21H2,1-3H3;1H.
What are the key properties of dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride?
dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride has a molecular weight of 392.07 g/mol, XLogP of 1.94, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-octadecoxy-2-oxoethyl)azanium chloride is sourced from PubChem (CID 18526975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).