(14-chloro-14-oxotetradecyl)-trimethylazanium

C17H35ClNO+ — CID 177226605

IUPAC(14-chloro-14-oxotetradecyl)-trimethylazanium
SMILESC[N+](C)(C)CCCCCCCCCCCCCC(=O)Cl
InChIInChI=1S/C17H35ClNO/c1-19(2,3)16-14-12-10-8-6-4-5-7-9-11-13-15-17(18)20/h4-16H2,1-3H3/q+1
InChIKeyWFHXHRIILBWHDZ-UHFFFAOYSA-N
MW304.93 g/mol
LogP5.14
Rot. Bonds14

About (14-chloro-14-oxotetradecyl)-trimethylazanium

(14-chloro-14-oxotetradecyl)-trimethylazanium (PubChem CID 177226605) has the molecular formula C17H35ClNO+ and a molecular weight of 304.93 g/mol. Its IUPAC name is (14-chloro-14-oxotetradecyl)-trimethylazanium.

Molecular Properties

Compound Name(14-chloro-14-oxotetradecyl)-trimethylazanium
PubChem CID177226605
Molecular FormulaC17H35ClNO+
Molecular Weight304.93 g/mol
Exact Mass304.24
IUPAC Name(14-chloro-14-oxotetradecyl)-trimethylazanium
SMILESC[N+](C)(C)CCCCCCCCCCCCCC(=O)Cl
InChIInChI=1S/C17H35ClNO/c1-19(2,3)16-14-12-10-8-6-4-5-7-9-11-13-15-17(18)20/h4-16H2,1-3H3/q+1
InChIKeyWFHXHRIILBWHDZ-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.93
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-carboxyhexyl(trimethyl)azanium
CID 70691026
14-(trimethylazaniumyl)tetradecanoate
CID 172851889
16-(trimethylazaniumyl)hexadecanoate
CID 172771890
(6-methoxy-6-oxohexyl)-trimethylazanium
CID 139671551
trimethyl-[20-(trimethylazaniumyl)icosyl]azanium
CID 10318705
nonadecanoyl chloride
CID 4250939
(6-ethoxy-6-oxohexyl)-trimethylazanium
CID 134828177
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
hexanoate;trimethyl(nonyl)azanium
CID 139992279
trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide
CID 10921
trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
CID 71335073
trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353

Frequently Asked Questions

What is the IUPAC name of (14-chloro-14-oxotetradecyl)-trimethylazanium?
The IUPAC name of (14-chloro-14-oxotetradecyl)-trimethylazanium (CID 177226605) is (14-chloro-14-oxotetradecyl)-trimethylazanium.
What is the SMILES notation for (14-chloro-14-oxotetradecyl)-trimethylazanium?
The canonical SMILES for (14-chloro-14-oxotetradecyl)-trimethylazanium is C[N+](C)(C)CCCCCCCCCCCCCC(=O)Cl.
What is the InChIKey of (14-chloro-14-oxotetradecyl)-trimethylazanium?
The InChIKey is WFHXHRIILBWHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35ClNO/c1-19(2,3)16-14-12-10-8-6-4-5-7-9-11-13-15-17(18)20/h4-16H2,1-3H3/q+1.
What are the key properties of (14-chloro-14-oxotetradecyl)-trimethylazanium?
(14-chloro-14-oxotetradecyl)-trimethylazanium has a molecular weight of 304.93 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (14-chloro-14-oxotetradecyl)-trimethylazanium is sourced from PubChem (CID 177226605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).