(3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride

C11H23Cl2NO2 — CID 87407790

IUPAC(3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride
SMILESC=C(C)COCC[N+](C)(C)CC(O)CCl.[Cl-]
InChIInChI=1S/C11H23ClNO2.ClH/c1-10(2)9-15-6-5-13(3,4)8-11(14)7-12;/h11,14H,1,5-9H2,2-4H3;1H/q+1;/p-1
InChIKeyPXWGWTKOWXPUAD-UHFFFAOYSA-M
MW272.22 g/mol
LogP-1.74
Rot. Bonds8

About (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride

(3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride (PubChem CID 87407790) has the molecular formula C11H23Cl2NO2 and a molecular weight of 272.22 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride
PubChem CID87407790
Molecular FormulaC11H23Cl2NO2
Molecular Weight272.22 g/mol
Exact Mass271.11
IUPAC Name(3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride
SMILESC=C(C)COCC[N+](C)(C)CC(O)CCl.[Cl-]
InChIInChI=1S/C11H23ClNO2.ClH/c1-10(2)9-15-6-5-13(3,4)8-11(14)7-12;/h11,14H,1,5-9H2,2-4H3;1H/q+1;/p-1
InChIKeyPXWGWTKOWXPUAD-UHFFFAOYSA-M
XLogP-1.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride 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 (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride?
The IUPAC name of (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride (CID 87407790) is (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride is C=C(C)COCC[N+](C)(C)CC(O)CCl.[Cl-].
What is the InChIKey of (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride?
The InChIKey is PXWGWTKOWXPUAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23ClNO2.ClH/c1-10(2)9-15-6-5-13(3,4)8-11(14)7-12;/h11,14H,1,5-9H2,2-4H3;1H/q+1;/p-1.
What are the key properties of (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride?
(3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride has a molecular weight of 272.22 g/mol, XLogP of -1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride is sourced from PubChem (CID 87407790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).