10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene; 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 184919
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: c12[nH]c3c(c1CCCN1C2C2C(C1)CC=CC2)cccc3.C(CC(=O)O)(CC(=O)O)(C(=O)O)O
• Canonical SMILES: C1=CCC2C(C1)CN1C2c2[nH]c3c(c2CCC1)cccc3.OC(=O)CC(C(=O)O)(CC(=O)O)O
• InChI: InChI=1S/C19H22N2.C6H8O7/c1-2-7-14-13(6-1)12-21-11-5-9-16-15-8-3-4-10-17(15)20-18(16)19(14)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8,10,13-14,19-20H,5-7,9,11-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: UUJZMTRUQZESDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,21-diazapentacyclo[12.7.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-1(14),5,15,17,19-pentaene; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: 10,21-diazapentacyclo[12.7.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-1(14),5,15,17,19-pentaene; citro

Database IDs

• PubChem SID: 164240829
• PubChem CID: 52993409

CALCULATED PROPERTIES

• Acid pKa: 16.51178
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2173873
• LogD (pH = 7.4): 1.1311035
• Log P: 3.6768627
• Molar Refractivity: 88.1461 cm^3
• Polarizability: 34.917694 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