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

C21H42ClNO3 — CID 2770482

IUPAC(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O.[Cl-]
InChIInChI=1S/C21H42NO3.ClH/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;1H/q+1;/p-1
InChIKeyOTPGKYRKKXYOLC-UHFFFAOYSA-M
MW392.02 g/mol
LogP1.30
Rot. Bonds13

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

(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride (PubChem CID 2770482) has the molecular formula C21H42ClNO3 and a molecular weight of 392.02 g/mol. Its IUPAC name is (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride.

Molecular Properties

Compound Name(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride
PubChem CID2770482
Molecular FormulaC21H42ClNO3
Molecular Weight392.02 g/mol
Exact Mass391.29
IUPAC Name(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O.[Cl-]
InChIInChI=1S/C21H42NO3.ClH/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;1H/q+1;/p-1
InChIKeyOTPGKYRKKXYOLC-UHFFFAOYSA-M
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.02
LogP ≤ 51.30
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride?
The IUPAC name of (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride (CID 2770482) is (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride.
What is the SMILES notation for (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride?
The canonical SMILES for (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride is CCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O.[Cl-].
What is the InChIKey of (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride?
The InChIKey is OTPGKYRKKXYOLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42NO3.ClH/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;1H/q+1;/p-1.
What are the key properties of (2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride?
(2-decoxy-2-oxoethyl)-[(2-hydroxycyclohexyl)methyl]-dimethylazanium chloride has a molecular weight of 392.02 g/mol, XLogP of 1.30, 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 chloride is sourced from PubChem (CID 2770482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).