carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium

C7H15ClNO3+ — CID 19797980

IUPACcarboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)CC(O)CCl
InChIInChI=1S/C7H14ClNO3/c1-9(2,5-7(11)12)4-6(10)3-8/h6,10H,3-5H2,1-2H3/p+1
InChIKeyLEQBDDDZBQPOAY-UHFFFAOYSA-O
MW196.65 g/mol
LogP-0.25
Rot. Bonds5

About carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium

carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium (PubChem CID 19797980) has the molecular formula C7H15ClNO3+ and a molecular weight of 196.65 g/mol. Its IUPAC name is carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium
PubChem CID19797980
Molecular FormulaC7H15ClNO3+
Molecular Weight196.65 g/mol
Exact Mass196.07
IUPAC Namecarboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)CC(O)CCl
InChIInChI=1S/C7H14ClNO3/c1-9(2,5-7(11)12)4-6(10)3-8/h6,10H,3-5H2,1-2H3/p+1
InChIKeyLEQBDDDZBQPOAY-UHFFFAOYSA-O
XLogP-0.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.65
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

carboxymethyl-(2-hydroxy-3-propoxypropyl)-dimethylazanium
CID 21014970
butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide
CID 19797983
(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 57185651
(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
CID 174412638
(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride
CID 21150043
azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
CID 174761463
carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 102439976
6-chloro-5-hydroxyhexanoic acid
CID 139906420
[(3R)-3-carboxy-3-hydroxypropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium
CID 173359091
carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium
CID 165364685
carboxymethyl-(2,3,3,4,4,5,5,6,6,6-decafluorohexyl)-dimethylazanium
CID 165364686
acetic acid;1-chloro-3-iodopropan-2-ol
CID 71332339

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium?
The IUPAC name of carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium (CID 19797980) is carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium?
The canonical SMILES for carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium is C[N+](C)(CC(=O)O)CC(O)CCl.
What is the InChIKey of carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium?
The InChIKey is LEQBDDDZBQPOAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14ClNO3/c1-9(2,5-7(11)12)4-6(10)3-8/h6,10H,3-5H2,1-2H3/p+1.
What are the key properties of carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium?
carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium has a molecular weight of 196.65 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium is sourced from PubChem (CID 19797980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).