azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride

C6H22Cl3N3O — CID 174761463

IUPACazane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(C)CC(O)CCl.Cl.N.N.[Cl-]
InChIInChI=1S/C6H15ClNO.2ClH.2H3N/c1-8(2,3)5-6(9)4-7;;;;/h6,9H,4-5H2,1-3H3;2*1H;2*1H3/q+1;;;;/p-1
InChIKeyRIUIAZWELSSTRF-UHFFFAOYSA-M
MW258.62 g/mol
LogP-1.96
Rot. Bonds3

About azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride

azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride (PubChem CID 174761463) has the molecular formula C6H22Cl3N3O and a molecular weight of 258.62 g/mol. Its IUPAC name is azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Nameazane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
PubChem CID174761463
Molecular FormulaC6H22Cl3N3O
Molecular Weight258.62 g/mol
Exact Mass257.08
IUPAC Nameazane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(C)CC(O)CCl.Cl.N.N.[Cl-]
InChIInChI=1S/C6H15ClNO.2ClH.2H3N/c1-8(2,3)5-6(9)4-7;;;;/h6,9H,4-5H2,1-3H3;2*1H;2*1H3/q+1;;;;/p-1
InChIKeyRIUIAZWELSSTRF-UHFFFAOYSA-M
XLogP-1.96
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride 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 azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride?
The IUPAC name of azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride (CID 174761463) is azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride is C[N+](C)(C)CC(O)CCl.Cl.N.N.[Cl-].
What is the InChIKey of azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride?
The InChIKey is RIUIAZWELSSTRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15ClNO.2ClH.2H3N/c1-8(2,3)5-6(9)4-7;;;;/h6,9H,4-5H2,1-3H3;2*1H;2*1H3/q+1;;;;/p-1.
What are the key properties of azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride?
azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride has a molecular weight of 258.62 g/mol, XLogP of -1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 174761463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).