5-chloro-10-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-10-ium iodide

• ChemBase ID: 183331
• Molecular Formular: C19H22ClIN2
• Molecular Mass: 440.74885
• Monoisotopic Mass: 440.05162439
• SMILES: [N+]12(C(c3c(c4c([nH]3)cccc4)CC2)C2C(C1)CC=C(C2)Cl)C.[I-]
• Canonical SMILES: ClC1=CCC2C(C1)C1c3[nH]c4c(c3CC[N+]1(C2)C)cccc4.[I-]
• InChI: InChI=1S/C19H22ClN2.HI/c1-22-9-8-15-14-4-2-3-5-17(14)21-18(15)19(22)16-10-13(20)7-6-12(16)11-22;/h2-5,7,12,16,19,21H,6,8-11H2,1H3;1H/q+1;/p-1
• InChIKey: NSGSGGCZKBMOPL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-10-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-10-ium iodide
• IUPAC Traditional name: 5-chloro-10-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-10-ium iodide

Database IDs

• PubChem SID: 164239241
• PubChem CID: 44657669

CALCULATED PROPERTIES

• Acid pKa: 13.947078
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.84918684
• LogD (pH = 7.4): -0.8491869
• Log P: -0.84918684
• Molar Refractivity: 104.3289 cm^3
• Polarizability: 36.586773 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds