5-(2-{2,2-dimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium-5-yl}ethyl)-1,2-dimethylpyridin-1-ium diiodide

• ChemBase ID: 183911
• Molecular Formular: C22H29I2N3
• Molecular Mass: 589.2947
• Monoisotopic Mass: 589.04509394
• SMILES: c12c(n(c3c1cccc3)CCc1c[n+](c(cc1)C)C)CC[N+](C2)(C)C.[I-].[I-]
• Canonical SMILES: C[n+]1cc(ccc1C)CCn1c2ccccc2c2c1CC[N+](C2)(C)C.[I-].[I-]
• InChI: InChI=1S/C22H29N3.2HI/c1-17-9-10-18(15-23(17)2)11-13-24-21-8-6-5-7-19(21)20-16-25(3,4)14-12-22(20)24;;/h5-10,15H,11-14,16H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: OHRRMWLWJBWYKG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2,2-dimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium-5-yl}ethyl)-1,2-dimethylpyridin-1-ium diiodide
• IUPAC Traditional name: 5-(2-{2,2-dimethyl-1H,3H,4H-pyrido[4,3-b]indol-2-ium-5-yl}ethyl)-1,2-dimethylpyridin-1-ium diiodide

Database IDs

• PubChem SID: 164239821
• PubChem CID: 44654760

CALCULATED PROPERTIES

• Acid pKa: 15.686851
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -5.676453
• LogD (pH = 7.4): -5.676453
• Log P: -5.676453
• Molar Refractivity: 118.0021 cm^3
• Polarizability: 41.472702 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 I-
• Classification: Derivatives & analogs of Natural Compounds