3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate

C5H8Cl3NO4 — CID 15324777

IUPAC3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate
SMILESC[N+](C)=CC=C(Cl)Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C5H8Cl2N.ClHO4/c1-8(2)4-3-5(6)7;2-1(3,4)5/h3-4H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXHCDRXWCLPZTRS-UHFFFAOYSA-M
MW252.48 g/mol
LogP-3.11
Rot. Bonds1

About 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate

3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate (PubChem CID 15324777) has the molecular formula C5H8Cl3NO4 and a molecular weight of 252.48 g/mol. Its IUPAC name is 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate.

Molecular Properties

Compound Name3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate
PubChem CID15324777
Molecular FormulaC5H8Cl3NO4
Molecular Weight252.48 g/mol
Exact Mass250.95
IUPAC Name3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate
SMILESC[N+](C)=CC=C(Cl)Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C5H8Cl2N.ClHO4/c1-8(2)4-3-5(6)7;2-1(3,4)5/h3-4H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXHCDRXWCLPZTRS-UHFFFAOYSA-M
XLogP-3.11
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.48
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate 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 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate?
The IUPAC name of 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate (CID 15324777) is 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate.
What is the SMILES notation for 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate?
The canonical SMILES for 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate is C[N+](C)=CC=C(Cl)Cl.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate?
The InChIKey is XHCDRXWCLPZTRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8Cl2N.ClHO4/c1-8(2)4-3-5(6)7;2-1(3,4)5/h3-4H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate?
3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate has a molecular weight of 252.48 g/mol, XLogP of -3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloroprop-2-enylidene(dimethyl)azanium perchlorate is sourced from PubChem (CID 15324777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).