(2-dodecoxy-2-oxoethyl)-trimethylazanium chloride

C17H36ClNO2 — CID 3036596

IUPAC(2-dodecoxy-2-oxoethyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C17H36NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16-18(2,3)4;/h5-16H2,1-4H3;1H/q+1;/p-1
InChIKeyKMMVUSKAKLWIGC-UHFFFAOYSA-M
MW321.93 g/mol
LogP1.16
Rot. Bonds13

About (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride

(2-dodecoxy-2-oxoethyl)-trimethylazanium chloride (PubChem CID 3036596) has the molecular formula C17H36ClNO2 and a molecular weight of 321.93 g/mol. Its IUPAC name is (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2-dodecoxy-2-oxoethyl)-trimethylazanium chloride
PubChem CID3036596
Molecular FormulaC17H36ClNO2
Molecular Weight321.93 g/mol
Exact Mass321.24
IUPAC Name(2-dodecoxy-2-oxoethyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C17H36NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16-18(2,3)4;/h5-16H2,1-4H3;1H/q+1;/p-1
InChIKeyKMMVUSKAKLWIGC-UHFFFAOYSA-M
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.93
LogP ≤ 51.16
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-Lauroyloxyethyltrimethylammonium chloride
CID 91343
Ethonium
CID 30869
Dodeconium
CID 19670
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, didecyl ester
CID 29016
Ammonium, ethylenebis((carboxymethyl)dimethyl-, dichloride, didodecyl ester
CID 30871
1,2-Ethanediaminium, N1-[2-[dimethyl[2-(octadecyloxy)-2-oxoethyl]ammonio]ethyl]-N1,N2,N2-trimethyl-N1,N2-bis[2-(octadecyloxy)-2-oxoethyl]-, chloride (1:3)
CID 168829
Prodeconium Bromide
CID 3083817
2-[Dimethyl-(2-octoxy-2-oxoethyl)azaniumyl]ethyl-dimethyl-(2-octoxy-2-oxoethyl)azanium dibromide
CID 13785908
2-[Dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]ethyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dibromide
CID 13785915
(2-Decoxy-2-oxoethyl)-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 13785916
2,3-Di(tetradecoxy)propyl 2-(dimethylamino)acetate
CID 10303410
[2-[2,3-Di(tetradecoxy)propoxy]-2-oxoethyl]-trimethylazanium
CID 10303799

Frequently Asked Questions

What is the IUPAC name of (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride?
The IUPAC name of (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride (CID 3036596) is (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride.
What is the SMILES notation for (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride?
The canonical SMILES for (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride is CCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride?
The InChIKey is KMMVUSKAKLWIGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16-18(2,3)4;/h5-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride?
(2-dodecoxy-2-oxoethyl)-trimethylazanium chloride has a molecular weight of 321.93 g/mol, XLogP of 1.16, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecoxy-2-oxoethyl)-trimethylazanium chloride is sourced from PubChem (CID 3036596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).