11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene; 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 184915
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: c12c(c3c([nH]2)cccc3)CC(N2C1C1C(C2)CC=CC1)C.C(CC(=O)O)(CC(=O)O)(C(=O)O)O
• Canonical SMILES: CC1Cc2c(C3N1CC1C3CC=CC1)[nH]c1c2cccc1.OC(=O)CC(C(=O)O)(CC(=O)O)O
• InChI: InChI=1S/C19H22N2.C6H8O7/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5,8-9,12-14,19-20H,6-7,10-11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: KXFULZHAFZYBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-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-pentaene; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: 11-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-pentaene; citro

Database IDs

• PubChem SID: 164240825
• PubChem CID: 52993408

CALCULATED PROPERTIES

• Acid pKa: 16.336395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.24198402
• LogD (pH = 7.4): 1.452724
• Log P: 3.6488693
• Molar Refractivity: 87.9639 cm^3
• Polarizability: 34.91703 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Citrate
• Classification: Rare Derivatives of Natural Compounds