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

C18H22N2O2S — CID 19396

IUPAC3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
SMILESCC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H22N2O2S/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
InChIKeyQTQPVLDZQVPLGV-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.17
Rot. Bonds4

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

3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine (PubChem CID 19396) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
PubChem CID19396
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
SMILESCC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H22N2O2S/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
InChIKeyQTQPVLDZQVPLGV-UHFFFAOYSA-N
XLogP3.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.17
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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Related Compounds

Promethazine
CID 4927
(+-)-Trimeprazine
CID 5574
Mesoridazine
CID 4078
Promazine
CID 4926
Promethazine Hydrochloride
CID 6014
Perazine
CID 4744
Methdilazine
CID 14677
(+-)-Ethopropazine
CID 3290
Methdilazine Hydrochloride
CID 14676
Promazine Hydrochloride
CID 5887
10-(2-(1-Pyrrolidinyl)ethyl)-10H-phenothiazine
CID 10646
Pecazine
CID 6075

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
The IUPAC name of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine (CID 19396) is 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine.
What is the SMILES notation for 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
The canonical SMILES for 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine is CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
The InChIKey is QTQPVLDZQVPLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/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.
What are the key properties of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine has a molecular weight of 330.45 g/mol, XLogP of 3.17, 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 is sourced from PubChem (CID 19396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).