bis(5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole); naphthalene-1,5-disulfonic acid

• ChemBase ID: 157713
• Molecular Formular: C48H48N4O6S2
• Molecular Mass: 841.04792
• Monoisotopic Mass: 840.30152728
• SMILES: CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1.CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1
• InChI: InChI=1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)
• InChIKey: CJUOSBUQOWKEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole); naphthalene-1,5-disulfonic acid
• IUPAC Traditional name: 1,5-naphthalenedisulfonic acid; bis(mebhydrolin)
• Synonyms: 9-Benzyl-N-methyl-1,2,3,4-tetrahydro-α-carboline; Mebhydroline 1,5-naphthalenedisulfonate salt; 9-苯甲基-N-甲基-1,2,3,4-四氢-α-咔啉; 甲苯咔啉 1,5-萘二磺酸盐

Database IDs

• CAS Number: 6153-33-9
• EC Number: 228-170-3
• MDL Number: MFCD00083420
• PubChem SID: 162251850
• PubChem CID: 22529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7125833
• LogD (pH = 7.4): 3.3451767
• Log P: 3.6927419
• Molar Refractivity: 88.494 cm^3
• Polarizability: 35.118473 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: QJ6845000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C19H20N2 · 1/2C10H8O6S2

DETAILS

Sigma Aldrich - M5279

Biochem/physiol Actions
H1 Histamine receptor antagonist