[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride

C12H27Cl2NO — CID 139248424

IUPAC[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
SMILESCCC[N+](CCC)(CCC)C[C@@H](O)CCl.[Cl-]
InChIInChI=1S/C12H27ClNO.ClH/c1-4-7-14(8-5-2,9-6-3)11-12(15)10-13;/h12,15H,4-11H2,1-3H3;1H/q+1;/p-1/t12-;/m0./s1
InChIKeyUJGASLPMQXIPEY-YDALLXLXSA-M
MW272.26 g/mol
LogP-0.36
Rot. Bonds9

About [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride

[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride (PubChem CID 139248424) has the molecular formula C12H27Cl2NO and a molecular weight of 272.26 g/mol. Its IUPAC name is [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride.

Molecular Properties

Compound Name[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
PubChem CID139248424
Molecular FormulaC12H27Cl2NO
Molecular Weight272.26 g/mol
Exact Mass271.15
IUPAC Name[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
SMILESCCC[N+](CCC)(CCC)C[C@@H](O)CCl.[Cl-]
InChIInChI=1S/C12H27ClNO.ClH/c1-4-7-14(8-5-2,9-6-3)11-12(15)10-13;/h12,15H,4-11H2,1-3H3;1H/q+1;/p-1/t12-;/m0./s1
InChIKeyUJGASLPMQXIPEY-YDALLXLXSA-M
XLogP-0.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.36
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride?
The IUPAC name of [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride (CID 139248424) is [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride.
What is the SMILES notation for [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride?
The canonical SMILES for [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride is CCC[N+](CCC)(CCC)C[C@@H](O)CCl.[Cl-].
What is the InChIKey of [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride?
The InChIKey is UJGASLPMQXIPEY-YDALLXLXSA-M. The full InChI is InChI=1S/C12H27ClNO.ClH/c1-4-7-14(8-5-2,9-6-3)11-12(15)10-13;/h12,15H,4-11H2,1-3H3;1H/q+1;/p-1/t12-;/m0./s1.
What are the key properties of [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride?
[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride has a molecular weight of 272.26 g/mol, XLogP of -0.36, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride is sourced from PubChem (CID 139248424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).