(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride

C8H19Cl2NO3 — CID 21150043

IUPAC(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride
SMILESCC(=O)[O-].C[N+](C)(C)CC(O)CCl.Cl
InChIInChI=1S/C6H15ClNO.C2H4O2.ClH/c1-8(2,3)5-6(9)4-7;1-2(3)4;/h6,9H,4-5H2,1-3H3;1H3,(H,3,4);1H/q+1;;/p-1
InChIKeyQWWTVENTIAXHSZ-UHFFFAOYSA-M
MW248.15 g/mol
LogP-0.53
Rot. Bonds3

About (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride

(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride (PubChem CID 21150043) has the molecular formula C8H19Cl2NO3 and a molecular weight of 248.15 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride
PubChem CID21150043
Molecular FormulaC8H19Cl2NO3
Molecular Weight248.15 g/mol
Exact Mass247.07
IUPAC Name(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride
SMILESCC(=O)[O-].C[N+](C)(C)CC(O)CCl.Cl
InChIInChI=1S/C6H15ClNO.C2H4O2.ClH/c1-8(2,3)5-6(9)4-7;1-2(3)4;/h6,9H,4-5H2,1-3H3;1H3,(H,3,4);1H/q+1;;/p-1
InChIKeyQWWTVENTIAXHSZ-UHFFFAOYSA-M
XLogP-0.53
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
CID 174761463
(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
CID 174412638
carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium
CID 19797980
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate;hydrochloride
CID 175459038
acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87549986
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 57185651
dichloromethane;palladium(2+);diacetate
CID 175069770
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride?
The IUPAC name of (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride (CID 21150043) is (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride is CC(=O)[O-].C[N+](C)(C)CC(O)CCl.Cl.
What is the InChIKey of (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride?
The InChIKey is QWWTVENTIAXHSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15ClNO.C2H4O2.ClH/c1-8(2,3)5-6(9)4-7;1-2(3)4;/h6,9H,4-5H2,1-3H3;1H3,(H,3,4);1H/q+1;;/p-1.
What are the key properties of (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride?
(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride has a molecular weight of 248.15 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride is sourced from PubChem (CID 21150043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).