(2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride

C19H25ClN2O3S — CID 129318321

IUPAC(2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride
SMILESCOc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2(=O)=O.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)25(22,23)19-10-9-15(24-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H/t14-;/m1./s1
InChIKeyIZMIJYJTKVCFMT-PFEQFJNWSA-N
MW396.94 g/mol
LogP3.60
Rot. Bonds5

About (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride

(2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride (PubChem CID 129318321) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride
PubChem CID129318321
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC Name(2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride
SMILESCOc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2(=O)=O.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)25(22,23)19-10-9-15(24-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H/t14-;/m1./s1
InChIKeyIZMIJYJTKVCFMT-PFEQFJNWSA-N
XLogP3.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride?
The IUPAC name of (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride (CID 129318321) is (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride is COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2(=O)=O.Cl.
What is the InChIKey of (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride?
The InChIKey is IZMIJYJTKVCFMT-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H24N2O3S.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)25(22,23)19-10-9-15(24-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H/t14-;/m1./s1.
What are the key properties of (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride?
(2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 129318321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).