5,7-dimethyl-2,3-dihydro-1H-1$l^{5},4-diazepin-1-ylium-1-yl perchlorate

• ChemBase ID: 107256
• Molecular Formular: C7H11ClN2O4
• Molecular Mass: 222.62624
• Monoisotopic Mass: 222.04073452
• SMILES: [O-][Cl](=O)(=O)=O.CC1=CC(=NCC[N+]1)C
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC1=NCC[N+]C(=C1)C
• InChI: InChI=1S/C7H12N2.ClHO4/c1-6-5-7(2)9-4-3-8-6;2-1(3,4)5/h5,8H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: BQGBZGRQYKRVQS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2,3-dihydro-1H-1$l^{5},4-diazepin-1-ylium-1-yl perchlorate
• IUPAC Traditional name: 5,7-dimethyl-2,3-dihydro-1H-1$l^{5},4-diazepin-1-ylium-1-yl perchlorate ion
• Synonyms: 2,7-DIMETHYL-3,6-DIAZACYCLO-HEPTA-1,6-DIENE PERCHLORATE

Database IDs

• CAS Number: 38772-18-8
• PubChem SID: 162093688
• PubChem CID: 44135543

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.67909735
• LogD (pH = 7.4): 0.42746598
• Log P: 0.49856862
• Molar Refractivity: 40.0562 cm^3
• Polarizability: 14.517888 Å^3
• Polar Surface Area: 25.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136°C