1,4-dicarbamimidoyl-5,8-dicarbamoylnaphthalene-2-carboxylic acid

• ChemBase ID: 110884
• Molecular Formular: C15H14N6O4
• Molecular Mass: 342.30946
• Monoisotopic Mass: 342.10765296
• SMILES: NC(=N)c1c2c(ccc(C(=O)N)c2c(C(=N)N)c(c1)C(=O)O)C(=O)N
• Canonical SMILES: OC(=O)c1cc(C(=N)N)c2c(c1C(=N)N)c(ccc2C(=O)N)C(=O)N
• InChI: InChI=1S/C15H14N6O4/c16-11(17)6-3-7(15(24)25)10(12(18)19)9-5(14(21)23)2-1-4(8(6)9)13(20)22/h1-3H,(H3,16,17)(H3,18,19)(H2,20,22)(H2,21,23)(H,24,25)
• InChIKey: PXPIMYVTDBOONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dicarbamimidoyl-5,8-dicarbamoylnaphthalene-2-carboxylic acid
• IUPAC Traditional name: 1,4-dicarbamimidoyl-5,8-dicarbamoylnaphthalene-2-carboxylic acid
• Synonyms: NAPHTHALENE-1,4,5,8-TETRACARBOXYLIC DIIMIDE

Database IDs

• PubChem SID: 162106498
• PubChem CID: 21924072

CALCULATED PROPERTIES

• Acid pKa: 0.9056571
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -5.8964076
• LogD (pH = 7.4): -5.7947927
• Log P: -3.772318
• Molar Refractivity: 111.2662 cm^3
• Polarizability: 33.304947 Å^3
• Polar Surface Area: 223.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false