cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate

C10H16ClN3O4 — CID 10492806

IUPACcyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate
SMILESCC(C)=CC(C#N)[N+](C)(C)CC#N.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H16N3.ClHO4/c1-9(2)7-10(8-12)13(3,4)6-5-11;2-1(3,4)5/h7,10H,6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYEHVZMJPWGVZIE-UHFFFAOYSA-M
MW277.71 g/mol
LogP-3.31
Rot. Bonds3

About cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate

cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate (PubChem CID 10492806) has the molecular formula C10H16ClN3O4 and a molecular weight of 277.71 g/mol. Its IUPAC name is cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate.

Molecular Properties

Compound Namecyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate
PubChem CID10492806
Molecular FormulaC10H16ClN3O4
Molecular Weight277.71 g/mol
Exact Mass277.08
IUPAC Namecyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate
SMILESCC(C)=CC(C#N)[N+](C)(C)CC#N.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H16N3.ClHO4/c1-9(2)7-10(8-12)13(3,4)6-5-11;2-1(3,4)5/h7,10H,6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYEHVZMJPWGVZIE-UHFFFAOYSA-M
XLogP-3.31
TPSA139.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 5-3.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium 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 cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate?
The IUPAC name of cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate (CID 10492806) is cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate.
What is the SMILES notation for cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate?
The canonical SMILES for cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate is CC(C)=CC(C#N)[N+](C)(C)CC#N.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate?
The InChIKey is YEHVZMJPWGVZIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N3.ClHO4/c1-9(2)7-10(8-12)13(3,4)6-5-11;2-1(3,4)5/h7,10H,6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate?
cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate has a molecular weight of 277.71 g/mol, XLogP of -3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-(1-cyano-3-methylbut-2-enyl)-dimethylazanium perchlorate is sourced from PubChem (CID 10492806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).