(1E)-1-(hydroxyimino)-3,3-dimethyl-6-propyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-5-ium-5-olate

• ChemBase ID: 200258
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: [n+]1(c2c(c3c(c1CCC)c1c([nH]3)cccc1)/C(=N/O)/CC(C2)(C)C)[O-]
• Canonical SMILES: CCCc1c2c([nH]c3c2cccc3)c2c([n+]1[O-])CC(C/C/2=N\O)(C)C
• InChI: InChI=1S/C20H23N3O2/c1-4-7-15-17-12-8-5-6-9-13(12)21-19(17)18-14(22-24)10-20(2,3)11-16(18)23(15)25/h5-6,8-9,21,24H,4,7,10-11H2,1-3H3/b22-14+
• InChIKey: ZMWDUAAYUMUCEQ-HYARGMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(hydroxyimino)-3,3-dimethyl-6-propyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-5-ium-5-olate
• IUPAC Traditional name: (1E)-1-(hydroxyimino)-3,3-dimethyl-6-propyl-2H,4H,11H-indolo[3,2-c]quinolin-5-ium-5-olate

Database IDs

• PubChem SID: 164256168
• PubChem CID: 16399596

CALCULATED PROPERTIES

• Acid pKa: 10.152183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4832776
• LogD (pH = 7.4): 3.482649
• Log P: 3.483401
• Molar Refractivity: 100.3621 cm^3
• Polarizability: 39.74243 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds