(2Z)-but-2-enedioic acid; dimethyl(2-{2-methylidenetricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}ethyl)amine

• ChemBase ID: 122892
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: C1(=C)c2c(C(Cc3c1cccc3)CCN(C)C)cccc2.C(=O)(/C=C\C(=O)O)O
• Canonical SMILES: CN(CCC1Cc2ccccc2C(=C)c2c1cccc2)C.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C20H23N.C4H4O4/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20;5-3(6)1-2-4(7)8/h4-11,17H,1,12-14H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: PXERCSFUPPSBIT-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; dimethyl(2-{2-methylidenetricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-methylidenetricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}ethyl)amine; maleic acid
• Synonyms: N,N-dimethyl-2-(5-methylene-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl)ethanamine maleate

Database IDs

• PubChem SID: 162217245
• PubChem CID: 20055587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3147336
• LogD (pH = 7.4): 2.567547
• Log P: 4.709919
• Molar Refractivity: 100.3823 cm^3
• Polarizability: 35.253765 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Maleate