[(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium

C23H25N2OS+ — CID 2280038

IUPAC[(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium
SMILESO[C@@H](C[NH2+]CCc1ccccc1)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H24N2OS/c26-19(16-24-15-14-18-8-2-1-3-9-18)17-25-20-10-4-6-12-22(20)27-23-13-7-5-11-21(23)25/h1-13,19,24,26H,14-17H2/p+1/t19-/m0/s1
InChIKeyQYDAVASGWIIARR-IBGZPJMESA-O
MW377.53 g/mol
LogP3.46
Rot. Bonds7

About [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium

[(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium (PubChem CID 2280038) has the molecular formula C23H25N2OS+ and a molecular weight of 377.53 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium
PubChem CID2280038
Molecular FormulaC23H25N2OS+
Molecular Weight377.53 g/mol
Exact Mass377.17
IUPAC Name[(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium
SMILESO[C@@H](C[NH2+]CCc1ccccc1)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H24N2OS/c26-19(16-24-15-14-18-8-2-1-3-9-18)17-25-20-10-4-6-12-22(20)27-23-13-7-5-11-21(23)25/h1-13,19,24,26H,14-17H2/p+1/t19-/m0/s1
InChIKeyQYDAVASGWIIARR-IBGZPJMESA-O
XLogP3.46
TPSA40.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium?
The IUPAC name of [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium (CID 2280038) is [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium?
The canonical SMILES for [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium is O[C@@H](C[NH2+]CCc1ccccc1)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium?
The InChIKey is QYDAVASGWIIARR-IBGZPJMESA-O. The full InChI is InChI=1S/C23H24N2OS/c26-19(16-24-15-14-18-8-2-1-3-9-18)17-25-20-10-4-6-12-22(20)27-23-13-7-5-11-21(23)25/h1-13,19,24,26H,14-17H2/p+1/t19-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium?
[(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium has a molecular weight of 377.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium is sourced from PubChem (CID 2280038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).