4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1,1-dimethylpiperazin-1-ium (2Z)-3-carboxyprop-2-enoate

• ChemBase ID: 173956
• Molecular Formular: C25H30ClN3O4S
• Molecular Mass: 504.0414
• Monoisotopic Mass: 503.16455514
• SMILES: c1ccc2c(c1)N(c1c(S2)ccc(c1)Cl)CCCN1CC[N+](CC1)(C)C.C(=C\C(=O)O)\C(=O)[O-]
• Canonical SMILES: Clc1ccc2c(c1)N(CCCN1CC[N+](CC1)(C)C)c1c(S2)cccc1.[O-]C(=O)/C=C\C(=O)O
• InChI: InChI=1S/C21H27ClN3S.C4H4O4/c1-25(2)14-12-23(13-15-25)10-5-11-24-18-6-3-4-7-20(18)26-21-9-8-17(22)16-19(21)24;5-3(6)1-2-4(7)8/h3-4,6-9,16H,5,10-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1-
• InChIKey: ZIPTZMOKQWPXJH-BTJKTKAUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1,1-dimethylpiperazin-1-ium (2Z)-3-carboxyprop-2-enoate
• IUPAC Traditional name: 4-[3-(2-chlorophenothiazin-10-yl)propyl]-1,1-dimethylpiperazin-1-ium hydrogen maleate
• Synonyms: 4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1,1-dimethyl-piperazinium Maleate; N-Methyl Prochlorperazine Maleate

Database IDs

• PubChem SID: 164229866
• PubChem CID: 46782278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1997015
• LogD (pH = 7.4): 0.21952453
• Log P: 0.2197832
• Molar Refractivity: 125.72 cm^3
• Polarizability: 44.07149 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; H2O; Methanol (sparingly)
• Apperance: Off-White Powder