(1-chloro-2-hydroxypropyl)-tripropylazanium chloride

C12H27Cl2NO — CID 174656021

IUPAC(1-chloro-2-hydroxypropyl)-tripropylazanium chloride
SMILESCCC[N+](CCC)(CCC)C(Cl)C(C)O.[Cl-]
InChIInChI=1S/C12H27ClNO.ClH/c1-5-8-14(9-6-2,10-7-3)12(13)11(4)15;/h11-12,15H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyIBUKVHGZHTZKPW-UHFFFAOYSA-M
MW272.26 g/mol
LogP-0.02
Rot. Bonds8

About (1-chloro-2-hydroxypropyl)-tripropylazanium chloride

(1-chloro-2-hydroxypropyl)-tripropylazanium chloride (PubChem CID 174656021) has the molecular formula C12H27Cl2NO and a molecular weight of 272.26 g/mol. Its IUPAC name is (1-chloro-2-hydroxypropyl)-tripropylazanium chloride.

Molecular Properties

Compound Name(1-chloro-2-hydroxypropyl)-tripropylazanium chloride
PubChem CID174656021
Molecular FormulaC12H27Cl2NO
Molecular Weight272.26 g/mol
Exact Mass271.15
IUPAC Name(1-chloro-2-hydroxypropyl)-tripropylazanium chloride
SMILESCCC[N+](CCC)(CCC)C(Cl)C(C)O.[Cl-]
InChIInChI=1S/C12H27ClNO.ClH/c1-5-8-14(9-6-2,10-7-3)12(13)11(4)15;/h11-12,15H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyIBUKVHGZHTZKPW-UHFFFAOYSA-M
XLogP-0.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyethyl(tripropyl)azanium hydroxide
CID 88798296
diethyl-propan-2-yl-propylazanium
CID 22044352
[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
CID 139248424
(1S)-1-chloropropane-1,2-diol
CID 57125002
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
chloroform;propane-1,2-diol
CID 159626759
(2R)-pentan-2-ol
CID 7014876
tributyl(pentan-2-yl)azanium chloride
CID 87105344
4-chloro-3-methylhexan-2-ol
CID 18920939
CID 58185744
CID 58185744
pentakis(butan-2-ol);molybdenum
CID 152613437
CID 157498325
CID 157498325

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-hydroxypropyl)-tripropylazanium chloride?
The IUPAC name of (1-chloro-2-hydroxypropyl)-tripropylazanium chloride (CID 174656021) is (1-chloro-2-hydroxypropyl)-tripropylazanium chloride.
What is the SMILES notation for (1-chloro-2-hydroxypropyl)-tripropylazanium chloride?
The canonical SMILES for (1-chloro-2-hydroxypropyl)-tripropylazanium chloride is CCC[N+](CCC)(CCC)C(Cl)C(C)O.[Cl-].
What is the InChIKey of (1-chloro-2-hydroxypropyl)-tripropylazanium chloride?
The InChIKey is IBUKVHGZHTZKPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27ClNO.ClH/c1-5-8-14(9-6-2,10-7-3)12(13)11(4)15;/h11-12,15H,5-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (1-chloro-2-hydroxypropyl)-tripropylazanium chloride?
(1-chloro-2-hydroxypropyl)-tripropylazanium chloride has a molecular weight of 272.26 g/mol, XLogP of -0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-hydroxypropyl)-tripropylazanium chloride is sourced from PubChem (CID 174656021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).