3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride

C9H21ClN2O2 — CID 71587349

IUPAC3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride
SMILESCC(O)C(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20N2O2.ClH/c1-8(12)9(13)10-6-5-7-11(2,3)4;/h8,12H,5-7H2,1-4H3;1H
InChIKeyARKKBZAGEJJTEM-UHFFFAOYSA-N
MW224.73 g/mol
LogP-3.42
Rot. Bonds5

About 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride

3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride (PubChem CID 71587349) has the molecular formula C9H21ClN2O2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride
PubChem CID71587349
Molecular FormulaC9H21ClN2O2
Molecular Weight224.73 g/mol
Exact Mass224.13
IUPAC Name3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride
SMILESCC(O)C(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20N2O2.ClH/c1-8(12)9(13)10-6-5-7-11(2,3)4;/h8,12H,5-7H2,1-4H3;1H
InChIKeyARKKBZAGEJJTEM-UHFFFAOYSA-N
XLogP-3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 5-3.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride?
The IUPAC name of 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride (CID 71587349) is 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride.
What is the SMILES notation for 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride?
The canonical SMILES for 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride is CC(O)C(=O)NCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride?
The InChIKey is ARKKBZAGEJJTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2.ClH/c1-8(12)9(13)10-6-5-7-11(2,3)4;/h8,12H,5-7H2,1-4H3;1H.
What are the key properties of 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride?
3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride has a molecular weight of 224.73 g/mol, XLogP of -3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropanoylamino)propyl-trimethylazanium chloride is sourced from PubChem (CID 71587349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).