(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium

C21H42NO3+ — CID 2770483

IUPAC(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O
InChIInChI=1S/C21H42NO3/c1-4-5-6-7-8-9-10-13-16-25-21(24)18-22(2,3)17-19-14-11-12-15-20(19)23/h19-20,23H,4-18H2,1-3H3/q+1
InChIKeyRSXRUILBVIGUDZ-UHFFFAOYSA-N
MW356.57 g/mol
LogP4.30
Rot. Bonds13

About (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium

(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium (PubChem CID 2770483) has the molecular formula C21H42NO3+ and a molecular weight of 356.57 g/mol. Its IUPAC name is (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium
PubChem CID2770483
Molecular FormulaC21H42NO3+
Molecular Weight356.57 g/mol
Exact Mass356.32
IUPAC Name(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O
InChIInChI=1S/C21H42NO3/c1-4-5-6-7-8-9-10-13-16-25-21(24)18-22(2,3)17-19-14-11-12-15-20(19)23/h19-20,23H,4-18H2,1-3H3/q+1
InChIKeyRSXRUILBVIGUDZ-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium?
The IUPAC name of (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium (CID 2770483) is (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium.
What is the SMILES notation for (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium?
The canonical SMILES for (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium is CCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O.
What is the InChIKey of (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium?
The InChIKey is RSXRUILBVIGUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42NO3/c1-4-5-6-7-8-9-10-13-16-25-21(24)18-22(2,3)17-19-14-11-12-15-20(19)23/h19-20,23H,4-18H2,1-3H3/q+1.
What are the key properties of (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium?
(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium has a molecular weight of 356.57 g/mol, XLogP of 4.30, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium is sourced from PubChem (CID 2770483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).