2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride

C9H21ClN2O2 — CID 160609896

IUPAC2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.CC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C6H16NO.C3H5NO.ClH/c1-6(8)5-7(2,3)4;1-2-3(4)5;/h6,8H,5H2,1-4H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyRFJJJWYCDRVDSN-UHFFFAOYSA-M
MW224.73 g/mol
LogP-3.26
Rot. Bonds3

About 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride

2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride (PubChem CID 160609896) has the molecular formula C9H21ClN2O2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride.

Molecular Properties

Compound Name2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride
PubChem CID160609896
Molecular FormulaC9H21ClN2O2
Molecular Weight224.73 g/mol
Exact Mass224.13
IUPAC Name2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.CC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C6H16NO.C3H5NO.ClH/c1-6(8)5-7(2,3)4;1-2-3(4)5;/h6,8H,5H2,1-4H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyRFJJJWYCDRVDSN-UHFFFAOYSA-M
XLogP-3.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 5-3.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride?
The IUPAC name of 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride (CID 160609896) is 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride.
What is the SMILES notation for 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride?
The canonical SMILES for 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride is C=CC(N)=O.CC(O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride?
The InChIKey is RFJJJWYCDRVDSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO.C3H5NO.ClH/c1-6(8)5-7(2,3)4;1-2-3(4)5;/h6,8H,5H2,1-4H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1.
What are the key properties of 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride?
2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride has a molecular weight of 224.73 g/mol, XLogP of -3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride is sourced from PubChem (CID 160609896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).