10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine

C20H25N2S+ — CID 4066032

IUPAC10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCC[NH+]1CCCCC1
InChIInChI=1S/C20H24N2S/c1-6-13-21(14-7-1)15-8-16-22-17-9-2-4-11-19(17)23-20-12-5-3-10-18(20)22/h2-5,9-12H,1,6-8,13-16H2/p+1
InChIKeyHIBYNAKJXIIMNJ-UHFFFAOYSA-O
MW325.50 g/mol
LogP3.75
Rot. Bonds4

About 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine

10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine (PubChem CID 4066032) has the molecular formula C20H25N2S+ and a molecular weight of 325.50 g/mol. Its IUPAC name is 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine.

Molecular Properties

Compound Name10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine
PubChem CID4066032
Molecular FormulaC20H25N2S+
Molecular Weight325.50 g/mol
Exact Mass325.17
IUPAC Name10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCC[NH+]1CCCCC1
InChIInChI=1S/C20H24N2S/c1-6-13-21(14-7-1)15-8-16-22-17-9-2-4-11-19(17)23-20-12-5-3-10-18(20)22/h2-5,9-12H,1,6-8,13-16H2/p+1
InChIKeyHIBYNAKJXIIMNJ-UHFFFAOYSA-O
XLogP3.75
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine?
The IUPAC name of 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine (CID 4066032) is 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine.
What is the SMILES notation for 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine?
The canonical SMILES for 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine is c1ccc2c(c1)Sc1ccccc1N2CCC[NH+]1CCCCC1.
What is the InChIKey of 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine?
The InChIKey is HIBYNAKJXIIMNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2S/c1-6-13-21(14-7-1)15-8-16-22-17-9-2-4-11-19(17)23-20-12-5-3-10-18(20)22/h2-5,9-12H,1,6-8,13-16H2/p+1.
What are the key properties of 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine?
10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine has a molecular weight of 325.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine is sourced from PubChem (CID 4066032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).