butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide

C10H22ClNO4 — CID 19797983

IUPACbutyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide
SMILESCCCC[N+](C)(CC(=O)O)CC(O)CCl.[OH-]
InChIInChI=1S/C10H20ClNO3.H2O/c1-3-4-5-12(2,8-10(14)15)7-9(13)6-11;/h9,13H,3-8H2,1-2H3;1H2
InChIKeyRAFWNXMXSMRPAU-UHFFFAOYSA-N
MW255.74 g/mol
LogP0.74
Rot. Bonds8

About butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide

butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide (PubChem CID 19797983) has the molecular formula C10H22ClNO4 and a molecular weight of 255.74 g/mol. Its IUPAC name is butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide.

Molecular Properties

Compound Namebutyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide
PubChem CID19797983
Molecular FormulaC10H22ClNO4
Molecular Weight255.74 g/mol
Exact Mass255.12
IUPAC Namebutyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide
SMILESCCCC[N+](C)(CC(=O)O)CC(O)CCl.[OH-]
InChIInChI=1S/C10H20ClNO3.H2O/c1-3-4-5-12(2,8-10(14)15)7-9(13)6-11;/h9,13H,3-8H2,1-2H3;1H2
InChIKeyRAFWNXMXSMRPAU-UHFFFAOYSA-N
XLogP0.74
TPSA87.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 50.74
H-Bond Donors ≤ 52
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

carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium
CID 101399726
carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium
CID 19797980
2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate
CID 88682405
butyl-bis(2-hydroxyhexyl)-methylazanium chloride
CID 139655613
(3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride
CID 88794765
(3-chloro-2-hydroxypropyl)-tripentylazanium
CID 3026444
(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium
CID 21189265
[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
CID 139248424
(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 57185651
(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride
CID 21189192
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
2,3-dihydroxybutanedioic acid;tetrabutylazanium
CID 87904025

Frequently Asked Questions

What is the IUPAC name of butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide?
The IUPAC name of butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide (CID 19797983) is butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide.
What is the SMILES notation for butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide?
The canonical SMILES for butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide is CCCC[N+](C)(CC(=O)O)CC(O)CCl.[OH-].
What is the InChIKey of butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide?
The InChIKey is RAFWNXMXSMRPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO3.H2O/c1-3-4-5-12(2,8-10(14)15)7-9(13)6-11;/h9,13H,3-8H2,1-2H3;1H2.
What are the key properties of butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide?
butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide has a molecular weight of 255.74 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide is sourced from PubChem (CID 19797983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).