(2-decoxy-2-oxoethyl)-triethylazanium chloride

C18H38ClNO2 — CID 12573194

IUPAC(2-decoxy-2-oxoethyl)-triethylazanium chloride
SMILESCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C18H38NO2.ClH/c1-5-9-10-11-12-13-14-15-16-21-18(20)17-19(6-2,7-3)8-4;/h5-17H2,1-4H3;1H/q+1;/p-1
InChIKeyNNVPDJJYRFXDQC-UHFFFAOYSA-M
MW335.96 g/mol
LogP1.55
Rot. Bonds14

About (2-decoxy-2-oxoethyl)-triethylazanium chloride

(2-decoxy-2-oxoethyl)-triethylazanium chloride (PubChem CID 12573194) has the molecular formula C18H38ClNO2 and a molecular weight of 335.96 g/mol. Its IUPAC name is (2-decoxy-2-oxoethyl)-triethylazanium chloride.

Molecular Properties

Compound Name(2-decoxy-2-oxoethyl)-triethylazanium chloride
PubChem CID12573194
Molecular FormulaC18H38ClNO2
Molecular Weight335.96 g/mol
Exact Mass335.26
IUPAC Name(2-decoxy-2-oxoethyl)-triethylazanium chloride
SMILESCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C18H38NO2.ClH/c1-5-9-10-11-12-13-14-15-16-21-18(20)17-19(6-2,7-3)8-4;/h5-17H2,1-4H3;1H/q+1;/p-1
InChIKeyNNVPDJJYRFXDQC-UHFFFAOYSA-M
XLogP1.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.96
LogP ≤ 51.55
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)-triethylazanium
CID 3090772
tributyl-(2-dodecoxy-2-oxoethyl)azanium
CID 3654865
(2-dodecoxy-2-oxoethyl)-tris(2-hydroxyethyl)azanium
CID 100972951
(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
CID 156699850
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
ditridecyl oxalate
CID 18377796
(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium
CID 144771316
(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
CID 156594939
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809

Frequently Asked Questions

What is the IUPAC name of (2-decoxy-2-oxoethyl)-triethylazanium chloride?
The IUPAC name of (2-decoxy-2-oxoethyl)-triethylazanium chloride (CID 12573194) is (2-decoxy-2-oxoethyl)-triethylazanium chloride.
What is the SMILES notation for (2-decoxy-2-oxoethyl)-triethylazanium chloride?
The canonical SMILES for (2-decoxy-2-oxoethyl)-triethylazanium chloride is CCCCCCCCCCOC(=O)C[N+](CC)(CC)CC.[Cl-].
What is the InChIKey of (2-decoxy-2-oxoethyl)-triethylazanium chloride?
The InChIKey is NNVPDJJYRFXDQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38NO2.ClH/c1-5-9-10-11-12-13-14-15-16-21-18(20)17-19(6-2,7-3)8-4;/h5-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-decoxy-2-oxoethyl)-triethylazanium chloride?
(2-decoxy-2-oxoethyl)-triethylazanium chloride has a molecular weight of 335.96 g/mol, XLogP of 1.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decoxy-2-oxoethyl)-triethylazanium chloride is sourced from PubChem (CID 12573194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).