[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium

C19H25N2O2S+ — CID 7111086

IUPAC[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium
SMILESCC[C@H](CO)[NH2+]C[C@@H](O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2O2S/c1-2-14(13-22)20-11-15(23)12-21-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)21/h3-10,14-15,20,22-23H,2,11-13H2,1H3/p+1/t14-,15-/m1/s1
InChIKeyGDAWASZFWNMWKN-HUUCEWRRSA-O
MW345.49 g/mol
LogP1.98
Rot. Bonds7

About [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium

[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium (PubChem CID 7111086) has the molecular formula C19H25N2O2S+ and a molecular weight of 345.49 g/mol. Its IUPAC name is [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium.

Molecular Properties

Compound Name[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium
PubChem CID7111086
Molecular FormulaC19H25N2O2S+
Molecular Weight345.49 g/mol
Exact Mass345.16
IUPAC Name[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium
SMILESCC[C@H](CO)[NH2+]C[C@@H](O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2O2S/c1-2-14(13-22)20-11-15(23)12-21-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)21/h3-10,14-15,20,22-23H,2,11-13H2,1H3/p+1/t14-,15-/m1/s1
InChIKeyGDAWASZFWNMWKN-HUUCEWRRSA-O
XLogP1.98
TPSA60.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol
CID 881872
[(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-(2-phenylethyl)azanium
CID 2280038
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-2-ol
CID 139567013
1-(2-chlorophenothiazin-10-yl)-3-(propan-2-ylamino)propan-2-ol
CID 4079548
1-phenothiazin-10-ylpropan-2-amine;hydroiodide
CID 173450767
azane;10-(2-chloropropyl)phenothiazine
CID 70621156
1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride
CID 18593399
N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine;dihydrochloride
CID 23615719
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;hydrate;dihydrochloride
CID 68867493
(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
CID 1186401
1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
CID 2897582
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
CID 2897119

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium?
The IUPAC name of [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium (CID 7111086) is [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium.
What is the SMILES notation for [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium?
The canonical SMILES for [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium is CC[C@H](CO)[NH2+]C[C@@H](O)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium?
The InChIKey is GDAWASZFWNMWKN-HUUCEWRRSA-O. The full InChI is InChI=1S/C19H24N2O2S/c1-2-14(13-22)20-11-15(23)12-21-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)21/h3-10,14-15,20,22-23H,2,11-13H2,1H3/p+1/t14-,15-/m1/s1.
What are the key properties of [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium?
[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium has a molecular weight of 345.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium is sourced from PubChem (CID 7111086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).