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

C9H19N2O2+ — CID 19836216

IUPAC[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium
SMILESC=CC(=O)NC(C(C)O)[N+](C)(C)C
InChIInChI=1S/C9H18N2O2/c1-6-8(13)10-9(7(2)12)11(3,4)5/h6-7,9,12H,1H2,2-5H3/p+1
InChIKeyGIDPORLRUBVVIX-UHFFFAOYSA-O
MW187.26 g/mol
LogP-0.30
Rot. Bonds4

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

[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium (PubChem CID 19836216) has the molecular formula C9H19N2O2+ and a molecular weight of 187.26 g/mol. Its IUPAC name is [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium
PubChem CID19836216
Molecular FormulaC9H19N2O2+
Molecular Weight187.26 g/mol
Exact Mass187.14
IUPAC Name[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium
SMILESC=CC(=O)NC(C(C)O)[N+](C)(C)C
InChIInChI=1S/C9H18N2O2/c1-6-8(13)10-9(7(2)12)11(3,4)5/h6-7,9,12H,1H2,2-5H3/p+1
InChIKeyGIDPORLRUBVVIX-UHFFFAOYSA-O
XLogP-0.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 5-0.30
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?
The IUPAC name of [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium (CID 19836216) is [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium.
What is the SMILES notation for [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium?
The canonical SMILES for [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium is C=CC(=O)NC(C(C)O)[N+](C)(C)C.
What is the InChIKey of [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium?
The InChIKey is GIDPORLRUBVVIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O2/c1-6-8(13)10-9(7(2)12)11(3,4)5/h6-7,9,12H,1H2,2-5H3/p+1.
What are the key properties of [2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium?
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium has a molecular weight of 187.26 g/mol, XLogP of -0.30, 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 is sourced from PubChem (CID 19836216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).