10-(3-{4-[3-(10H-phenothiazin-10-yl)propyl]piperazin-1-yl}propyl)-10H-phenothiazine

• ChemBase ID: 176490
• Molecular Formular: C34H36N4S2
• Molecular Mass: 564.80644
• Monoisotopic Mass: 564.23813917
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CCCN1CCN(CC1)CCCN1c2c(Sc3c1cccc3)cccc2
• Canonical SMILES: C(CN1c2ccccc2Sc2c1cccc2)CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C34H36N4S2/c1-5-15-31-27(11-1)37(28-12-2-6-16-32(28)39-31)21-9-19-35-23-25-36(26-24-35)20-10-22-38-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)38/h1-8,11-18H,9-10,19-26H2
• InChIKey: ULTVUUYETVQZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-{4-[3-(10H-phenothiazin-10-yl)propyl]piperazin-1-yl}propyl)-10H-phenothiazine
• IUPAC Traditional name: 10-(3-{4-[3-(phenothiazin-10-yl)propyl]piperazin-1-yl}propyl)phenothiazine
• Synonyms: 10,10'-[1,4-Piperazinediylbis(trimethylene)]diphenothiazine; Phenothiazinyl Perazine

Database IDs

• CAS Number: 103331-66-4
• PubChem SID: 164232400
• PubChem CID: 71751588

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8710165
• LogD (pH = 7.4): 6.6458178
• Log P: 7.5188613
• Molar Refractivity: 173.965 cm^3
• Polarizability: 66.82756 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P318080

An impurity of Perazine (Perazine) dimalate.

REFERENCES

• Will, R.G., et al.: Lancet, 363, 417 (2004)