[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride

C9H19ClN2O2 — CID 19836215

IUPAC[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride
SMILESC=CC(=O)NC(C(C)O)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18N2O2.ClH/c1-6-8(13)10-9(7(2)12)11(3,4)5;/h6-7,9,12H,1H2,2-5H3;1H
InChIKeyLTHGKRICMVVPBI-UHFFFAOYSA-N
MW222.72 g/mol
LogP-3.29
Rot. Bonds4

About [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride

[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride (PubChem CID 19836215) has the molecular formula C9H19ClN2O2 and a molecular weight of 222.72 g/mol. Its IUPAC name is [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride
PubChem CID19836215
Molecular FormulaC9H19ClN2O2
Molecular Weight222.72 g/mol
Exact Mass222.11
IUPAC Name[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride
SMILESC=CC(=O)NC(C(C)O)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18N2O2.ClH/c1-6-8(13)10-9(7(2)12)11(3,4)5;/h6-7,9,12H,1H2,2-5H3;1H
InChIKeyLTHGKRICMVVPBI-UHFFFAOYSA-N
XLogP-3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 5-3.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride?
The IUPAC name of [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride (CID 19836215) is [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride.
What is the SMILES notation for [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride?
The canonical SMILES for [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride is C=CC(=O)NC(C(C)O)[N+](C)(C)C.[Cl-].
What is the InChIKey of [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride?
The InChIKey is LTHGKRICMVVPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.ClH/c1-6-8(13)10-9(7(2)12)11(3,4)5;/h6-7,9,12H,1H2,2-5H3;1H.
What are the key properties of [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride?
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride has a molecular weight of 222.72 g/mol, XLogP of -3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride is sourced from PubChem (CID 19836215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).