but-2-enoyl-dimethyl-(propylamino)azanium

C9H19N2O+ — CID 54013485

IUPACbut-2-enoyl-dimethyl-(propylamino)azanium
SMILESCC=CC(=O)[N+](C)(C)NCCC
InChIInChI=1S/C9H19N2O/c1-5-7-9(12)11(3,4)10-8-6-2/h5,7,10H,6,8H2,1-4H3/q+1
InChIKeyFPSFDYODXSOVTH-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.08
Rot. Bonds4

About but-2-enoyl-dimethyl-(propylamino)azanium

but-2-enoyl-dimethyl-(propylamino)azanium (PubChem CID 54013485) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is but-2-enoyl-dimethyl-(propylamino)azanium.

Molecular Properties

Compound Namebut-2-enoyl-dimethyl-(propylamino)azanium
PubChem CID54013485
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Namebut-2-enoyl-dimethyl-(propylamino)azanium
SMILESCC=CC(=O)[N+](C)(C)NCCC
InChIInChI=1S/C9H19N2O/c1-5-7-9(12)11(3,4)10-8-6-2/h5,7,10H,6,8H2,1-4H3/q+1
InChIKeyFPSFDYODXSOVTH-UHFFFAOYSA-N
XLogP1.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-2-enoyl-dimethyl-(propylamino)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-2-enoyl-dimethyl-(propylamino)azanium?
The IUPAC name of but-2-enoyl-dimethyl-(propylamino)azanium (CID 54013485) is but-2-enoyl-dimethyl-(propylamino)azanium.
What is the SMILES notation for but-2-enoyl-dimethyl-(propylamino)azanium?
The canonical SMILES for but-2-enoyl-dimethyl-(propylamino)azanium is CC=CC(=O)[N+](C)(C)NCCC.
What is the InChIKey of but-2-enoyl-dimethyl-(propylamino)azanium?
The InChIKey is FPSFDYODXSOVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O/c1-5-7-9(12)11(3,4)10-8-6-2/h5,7,10H,6,8H2,1-4H3/q+1.
What are the key properties of but-2-enoyl-dimethyl-(propylamino)azanium?
but-2-enoyl-dimethyl-(propylamino)azanium has a molecular weight of 171.26 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl-dimethyl-(propylamino)azanium is sourced from PubChem (CID 54013485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).