(4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride

C7H20Cl2N2O — CID 3026354

IUPAC(4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(C)CC(O)CCN.Cl.[Cl-]
InChIInChI=1S/C7H19N2O.2ClH/c1-9(2,3)6-7(10)4-5-8;;/h7,10H,4-6,8H2,1-3H3;2*1H/q+1;;/p-1
InChIKeySFAZPSNUMFZTSR-UHFFFAOYSA-M
MW219.16 g/mol
LogP-3.17
Rot. Bonds4

About (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride

(4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride (PubChem CID 3026354) has the molecular formula C7H20Cl2N2O and a molecular weight of 219.16 g/mol. Its IUPAC name is (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name(4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride
PubChem CID3026354
Molecular FormulaC7H20Cl2N2O
Molecular Weight219.16 g/mol
Exact Mass218.10
IUPAC Name(4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(C)CC(O)CCN.Cl.[Cl-]
InChIInChI=1S/C7H19N2O.2ClH/c1-9(2,3)6-7(10)4-5-8;;/h7,10H,4-6,8H2,1-3H3;2*1H/q+1;;/p-1
InChIKeySFAZPSNUMFZTSR-UHFFFAOYSA-M
XLogP-3.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 5-3.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-amino-2-hydroxybutyl)-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 (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride?
The IUPAC name of (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride (CID 3026354) is (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride is C[N+](C)(C)CC(O)CCN.Cl.[Cl-].
What is the InChIKey of (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride?
The InChIKey is SFAZPSNUMFZTSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H19N2O.2ClH/c1-9(2,3)6-7(10)4-5-8;;/h7,10H,4-6,8H2,1-3H3;2*1H/q+1;;/p-1.
What are the key properties of (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride?
(4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride has a molecular weight of 219.16 g/mol, XLogP of -3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 3026354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).