(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium

C17H36NO2+ — CID 144771316

IUPAC(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)C(C)C
InChIInChI=1S/C17H36NO2/c1-6-7-8-9-10-11-12-13-14-20-17(19)15-18(4,5)16(2)3/h16H,6-15H2,1-5H3/q+1
InChIKeyJOFATZHBKQURRE-UHFFFAOYSA-N
MW286.48 g/mol
LogP4.16
Rot. Bonds12

About (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium

(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium (PubChem CID 144771316) has the molecular formula C17H36NO2+ and a molecular weight of 286.48 g/mol. Its IUPAC name is (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium.

Molecular Properties

Compound Name(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium
PubChem CID144771316
Molecular FormulaC17H36NO2+
Molecular Weight286.48 g/mol
Exact Mass286.27
IUPAC Name(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)C(C)C
InChIInChI=1S/C17H36NO2/c1-6-7-8-9-10-11-12-13-14-20-17(19)15-18(4,5)16(2)3/h16H,6-15H2,1-5H3/q+1
InChIKeyJOFATZHBKQURRE-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 54.16
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

(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
dimethyl-(1-octadec-9-enoxyethyl)-(2-octadec-9-enoxy-2-oxoethyl)azanium chloride
CID 173211442
(2-decoxy-2-oxoethyl)-triethylazanium
CID 3090772
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
nonyl 3-methylbutanoate
CID 5463914
tributyl-(2-dodecoxy-2-oxoethyl)azanium
CID 3654865
(2-decoxy-2-oxoethyl)-triethylazanium chloride
CID 12573194
dodecyl 3-hydroxybutanoate
CID 18955122
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
CID 156699850
(2-decoxy-2-oxoethyl)-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 175686184

Frequently Asked Questions

What is the IUPAC name of (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium?
The IUPAC name of (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium (CID 144771316) is (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium.
What is the SMILES notation for (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium?
The canonical SMILES for (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium is CCCCCCCCCCOC(=O)C[N+](C)(C)C(C)C.
What is the InChIKey of (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium?
The InChIKey is JOFATZHBKQURRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36NO2/c1-6-7-8-9-10-11-12-13-14-20-17(19)15-18(4,5)16(2)3/h16H,6-15H2,1-5H3/q+1.
What are the key properties of (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium?
(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium has a molecular weight of 286.48 g/mol, XLogP of 4.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium is sourced from PubChem (CID 144771316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).