Carphenazine

C₂₄H₃₁N₃O₂S — CID 18104

About Carphenazine

Carphenazine (PubChem CID 18104) has the molecular formula C₂₄H₃₁N₃O₂S and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: Carphenazine
• PubChem CID: 18104
• Molecular Formula: C₂₄H₃₁N₃O₂S
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.21
• IUPAC Name: 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
• SMILES: CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
• InChI: InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
• InChIKey: XZSMZRXAEFNJCU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Carphenazine?

The IUPAC name of Carphenazine (CID 18104) is 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one.

What is the SMILES notation for Carphenazine?

The canonical SMILES for Carphenazine is CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.

What is the InChIKey of Carphenazine?

The InChIKey is XZSMZRXAEFNJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3.

What are the key properties of Carphenazine?

Carphenazine has a molecular weight of 425.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Carphenazine is sourced from PubChem (CID 18104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18104 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 516 — approved-drug record (CC BY-SA 4.0)

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