1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride

C19H25ClN2O3S — CID 24761478

IUPAC1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride
SMILESCl.OCCN(CCO)CC(O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2O3S.ClH/c22-11-9-20(10-12-23)13-15(24)14-21-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)21;/h1-8,15,22-24H,9-14H2;1H
InChIKeyNJVFBLHQYKWSFQ-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.36
Rot. Bonds8

About 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride

1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride (PubChem CID 24761478) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride
PubChem CID24761478
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride
SMILESCl.OCCN(CCO)CC(O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2O3S.ClH/c22-11-9-20(10-12-23)13-15(24)14-21-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)21;/h1-8,15,22-24H,9-14H2;1H
InChIKeyNJVFBLHQYKWSFQ-UHFFFAOYSA-N
XLogP2.36
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride (CID 24761478) is 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride is Cl.OCCN(CCO)CC(O)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride?
The InChIKey is NJVFBLHQYKWSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.ClH/c22-11-9-20(10-12-23)13-15(24)14-21-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)21;/h1-8,15,22-24H,9-14H2;1H.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride?
1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-phenothiazin-10-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 24761478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).