(3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride

C9H21Cl2NO — CID 88794765

IUPAC(3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride
SMILESCCC[N+](C)(CC)CC(O)CCl.[Cl-]
InChIInChI=1S/C9H21ClNO.ClH/c1-4-6-11(3,5-2)8-9(12)7-10;/h9,12H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyWSVBRQCYSNLDCS-UHFFFAOYSA-M
MW230.18 g/mol
LogP-1.53
Rot. Bonds6

About (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride

(3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride (PubChem CID 88794765) has the molecular formula C9H21Cl2NO and a molecular weight of 230.18 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride
PubChem CID88794765
Molecular FormulaC9H21Cl2NO
Molecular Weight230.18 g/mol
Exact Mass229.10
IUPAC Name(3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride
SMILESCCC[N+](C)(CC)CC(O)CCl.[Cl-]
InChIInChI=1S/C9H21ClNO.ClH/c1-4-6-11(3,5-2)8-9(12)7-10;/h9,12H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyWSVBRQCYSNLDCS-UHFFFAOYSA-M
XLogP-1.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
CID 139248424
(3-chloro-2-hydroxypropyl)-diethyl-propylazanium
CID 21189248
(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride
CID 21189192
azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
CID 174761463
butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide
CID 19797983
(3-chloro-2-hydroxypropyl)-tripentylazanium
CID 3026444
(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium
CID 21189265
(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 57185651
ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
CID 139898647
ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
CID 15871992
butyl-bis(2-hydroxyhexyl)-methylazanium chloride
CID 139655613
bis(2-hydroxybutyl)-methyl-octylazanium chloride
CID 139655642

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride?
The IUPAC name of (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride (CID 88794765) is (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride is CCC[N+](C)(CC)CC(O)CCl.[Cl-].
What is the InChIKey of (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride?
The InChIKey is WSVBRQCYSNLDCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21ClNO.ClH/c1-4-6-11(3,5-2)8-9(12)7-10;/h9,12H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride?
(3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride has a molecular weight of 230.18 g/mol, XLogP of -1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-ethyl-methyl-propylazanium chloride is sourced from PubChem (CID 88794765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).