(1-butoxy-1-oxododecan-2-yl)-trimethylazanium

C19H40NO2+ — CID 51059959

IUPAC(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
SMILESCCCCCCCCCCC(C(=O)OCCCC)[N+](C)(C)C
InChIInChI=1S/C19H40NO2/c1-6-8-10-11-12-13-14-15-16-18(20(3,4)5)19(21)22-17-9-7-2/h18H,6-17H2,1-5H3/q+1
InChIKeyGSOLEEFPQPYCOM-UHFFFAOYSA-N
MW314.53 g/mol
LogP4.94
Rot. Bonds14

About (1-butoxy-1-oxododecan-2-yl)-trimethylazanium

(1-butoxy-1-oxododecan-2-yl)-trimethylazanium (PubChem CID 51059959) has the molecular formula C19H40NO2+ and a molecular weight of 314.53 g/mol. Its IUPAC name is (1-butoxy-1-oxododecan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
PubChem CID51059959
Molecular FormulaC19H40NO2+
Molecular Weight314.53 g/mol
Exact Mass314.31
IUPAC Name(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
SMILESCCCCCCCCCCC(C(=O)OCCCC)[N+](C)(C)C
InChIInChI=1S/C19H40NO2/c1-6-8-10-11-12-13-14-15-16-18(20(3,4)5)19(21)22-17-9-7-2/h18H,6-17H2,1-5H3/q+1
InChIKeyGSOLEEFPQPYCOM-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.53
LogP ≤ 54.94
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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Related Compounds

(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
CID 51059941
(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059952
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
CID 51059942
[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium
CID 134205134
butyl 2-methyloctanoate
CID 54180722
butyl 2-butyldocosanoate
CID 175080024
(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059954
decyl 2-octyltetradecanoate
CID 87368194
hexadecyl 2-hexylicosanoate
CID 87088758
octacosyl 2-hydroxyoctadecanoate
CID 152554946
decyl 2-hexylpentadecanoate
CID 175318740
dioctadecyl 2-heptadecylpropanedioate
CID 146623140

Frequently Asked Questions

What is the IUPAC name of (1-butoxy-1-oxododecan-2-yl)-trimethylazanium?
The IUPAC name of (1-butoxy-1-oxododecan-2-yl)-trimethylazanium (CID 51059959) is (1-butoxy-1-oxododecan-2-yl)-trimethylazanium.
What is the SMILES notation for (1-butoxy-1-oxododecan-2-yl)-trimethylazanium?
The canonical SMILES for (1-butoxy-1-oxododecan-2-yl)-trimethylazanium is CCCCCCCCCCC(C(=O)OCCCC)[N+](C)(C)C.
What is the InChIKey of (1-butoxy-1-oxododecan-2-yl)-trimethylazanium?
The InChIKey is GSOLEEFPQPYCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40NO2/c1-6-8-10-11-12-13-14-15-16-18(20(3,4)5)19(21)22-17-9-7-2/h18H,6-17H2,1-5H3/q+1.
What are the key properties of (1-butoxy-1-oxododecan-2-yl)-trimethylazanium?
(1-butoxy-1-oxododecan-2-yl)-trimethylazanium has a molecular weight of 314.53 g/mol, XLogP of 4.94, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-1-oxododecan-2-yl)-trimethylazanium is sourced from PubChem (CID 51059959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).