acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium

C11H18ClN2O+ — CID 91580816

IUPACacetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium
SMILESCC=C/N=C(\C)C=C(Cl)[N+](C)(C)C(C)=O
InChIInChI=1S/C11H18ClN2O/c1-6-7-13-9(2)8-11(12)14(4,5)10(3)15/h6-8H,1-5H3/q+1/b7-6?,11-8?,13-9+
InChIKeyNZTQJLOKOXYPQQ-LRKQDPKZSA-N
MW229.73 g/mol
LogP2.68
Rot. Bonds3

About acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium

acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium (PubChem CID 91580816) has the molecular formula C11H18ClN2O+ and a molecular weight of 229.73 g/mol. Its IUPAC name is acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium.

Molecular Properties

Compound Nameacetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium
PubChem CID91580816
Molecular FormulaC11H18ClN2O+
Molecular Weight229.73 g/mol
Exact Mass229.11
IUPAC Nameacetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium
SMILESCC=C/N=C(\C)C=C(Cl)[N+](C)(C)C(C)=O
InChIInChI=1S/C11H18ClN2O/c1-6-7-13-9(2)8-11(12)14(4,5)10(3)15/h6-8H,1-5H3/q+1/b7-6?,11-8?,13-9+
InChIKeyNZTQJLOKOXYPQQ-LRKQDPKZSA-N
XLogP2.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

Pyridine, 4-acetylimino-1,4-dihydro-1-methyl-
CID 23422272
2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide
CID 88987512
2-ethenylimino-N,N-dimethylbut-3-enamide
CID 123536896
(E)-3-[acetyl(methyl)amino]-N-propan-2-ylprop-2-enimidoyl chloride
CID 167189112
(8Z)-2,5-dimethyl-7H-1,5-diazonin-6-one
CID 173477629

Frequently Asked Questions

What is the IUPAC name of acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium?
The IUPAC name of acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium (CID 91580816) is acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium.
What is the SMILES notation for acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium?
The canonical SMILES for acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium is CC=C/N=C(\C)C=C(Cl)[N+](C)(C)C(C)=O.
What is the InChIKey of acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium?
The InChIKey is NZTQJLOKOXYPQQ-LRKQDPKZSA-N. The full InChI is InChI=1S/C11H18ClN2O/c1-6-7-13-9(2)8-11(12)14(4,5)10(3)15/h6-8H,1-5H3/q+1/b7-6?,11-8?,13-9+.
What are the key properties of acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium?
acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium has a molecular weight of 229.73 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-(1-chloro-3-prop-1-enyliminobut-1-enyl)-dimethylazanium is sourced from PubChem (CID 91580816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).