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

C18H23ClN2O2S — CID 3083870

IUPAC3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride
SMILESCC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H22N2O2S.ClH/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20;/h4-11,14H,12-13H2,1-3H3;1H
InChIKeyNPMMOYKGIWLASW-UHFFFAOYSA-N
MW366.91 g/mol
LogP3.59
Rot. Bonds4

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

3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride (PubChem CID 3083870) has the molecular formula C18H23ClN2O2S and a molecular weight of 366.91 g/mol. Its IUPAC name is 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride
PubChem CID3083870
Molecular FormulaC18H23ClN2O2S
Molecular Weight366.91 g/mol
Exact Mass366.12
IUPAC Name3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride
SMILESCC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H22N2O2S.ClH/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20;/h4-11,14H,12-13H2,1-3H3;1H
InChIKeyNPMMOYKGIWLASW-UHFFFAOYSA-N
XLogP3.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride (CID 3083870) is 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride is CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride?
The InChIKey is NPMMOYKGIWLASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S.ClH/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20;/h4-11,14H,12-13H2,1-3H3;1H.
What are the key properties of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride?
3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride has a molecular weight of 366.91 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3083870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).