6-{4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl}-9,15-dimethoxy-7λ5,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-7-ylium

• ChemBase ID: 304498
• Molecular Formular: C30H29N4O4+
• Molecular Mass: 509.57566
• Monoisotopic Mass: 509.21888043
• SMILES: c1cc(c2c(c1)c1c([nH]2)c2[n+](cc1OC)C(CCC2)c1c2c(c(cn1)OC)c1c([nH]2)c(ccc1)OC)OC
• Canonical SMILES: COc1c[n+]2C(CCCc2c2c1c1cccc(c1[nH]2)OC)c1ncc(c2c1[nH]c1c2cccc1OC)OC
• InChI: InChI=1S/C30H28N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,19H,7,10-11H2,1-4H3,(H,31,33)/p+1
• InChIKey: ZHIAAGUQJJWYBK-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl}-9,15-dimethoxy-7λ^5,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-7-ylium
• IUPAC Traditional name: 6-{4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl}-9,15-dimethoxy-7λ^5,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-7-ylium
• Synonyms: Picrasidine S

Database IDs

• CAS Number: 112503-87-4

CALCULATED PROPERTIES

• Acid pKa: 9.202279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44641995
• LogD (pH = 7.4): -0.45185757
• Log P: -0.44587883
• Molar Refractivity: 144.7538 cm^3
• Polarizability: 60.467323 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 93.0