ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride

C21H44ClNO — CID 174444199

IUPACethyl-dimethyl-(2-oxoheptadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)C[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C21H44NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(3,4)6-2;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyGJAFYUVYLYNXOP-UHFFFAOYSA-M
MW362.04 g/mol
LogP3.14
Rot. Bonds17

About ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride

ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride (PubChem CID 174444199) has the molecular formula C21H44ClNO and a molecular weight of 362.04 g/mol. Its IUPAC name is ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride.

Molecular Properties

Compound Nameethyl-dimethyl-(2-oxoheptadecyl)azanium chloride
PubChem CID174444199
Molecular FormulaC21H44ClNO
Molecular Weight362.04 g/mol
Exact Mass361.31
IUPAC Nameethyl-dimethyl-(2-oxoheptadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)C[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C21H44NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(3,4)6-2;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyGJAFYUVYLYNXOP-UHFFFAOYSA-M
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.04
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride?
The IUPAC name of ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride (CID 174444199) is ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride.
What is the SMILES notation for ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride?
The canonical SMILES for ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride is CCCCCCCCCCCCCCCC(=O)C[N+](C)(C)CC.[Cl-].
What is the InChIKey of ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride?
The InChIKey is GJAFYUVYLYNXOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(3,4)6-2;/h5-20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride?
ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride has a molecular weight of 362.04 g/mol, XLogP of 3.14, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(2-oxoheptadecyl)azanium chloride is sourced from PubChem (CID 174444199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).