[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium

C26H35N4O2S2+ — CID 54588530

IUPAC[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium
SMILESCCc1cc(N2CCN(S(=O)(=O)C3CC3)CC2)cc2sc3cc(=[N+](C)C)cc(C(C)C)c-3nc12
InChIInChI=1S/C26H35N4O2S2/c1-6-18-13-20(29-9-11-30(12-10-29)34(31,32)21-7-8-21)16-23-25(18)27-26-22(17(2)3)14-19(28(4)5)15-24(26)33-23/h13-17,21H,6-12H2,1-5H3/q+1
InChIKeyFLOKJQYEHRNABH-UHFFFAOYSA-N
MW499.73 g/mol
LogP3.73
Rot. Bonds5

About [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium

[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium (PubChem CID 54588530) has the molecular formula C26H35N4O2S2+ and a molecular weight of 499.73 g/mol. Its IUPAC name is [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium
PubChem CID54588530
Molecular FormulaC26H35N4O2S2+
Molecular Weight499.73 g/mol
Exact Mass499.22
IUPAC Name[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium
SMILESCCc1cc(N2CCN(S(=O)(=O)C3CC3)CC2)cc2sc3cc(=[N+](C)C)cc(C(C)C)c-3nc12
InChIInChI=1S/C26H35N4O2S2/c1-6-18-13-20(29-9-11-30(12-10-29)34(31,32)21-7-8-21)16-23-25(18)27-26-22(17(2)3)14-19(28(4)5)15-24(26)33-23/h13-17,21H,6-12H2,1-5H3/q+1
InChIKeyFLOKJQYEHRNABH-UHFFFAOYSA-N
XLogP3.73
TPSA56.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium (CID 54588530) is [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium is CCc1cc(N2CCN(S(=O)(=O)C3CC3)CC2)cc2sc3cc(=[N+](C)C)cc(C(C)C)c-3nc12.
What is the InChIKey of [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is FLOKJQYEHRNABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N4O2S2/c1-6-18-13-20(29-9-11-30(12-10-29)34(31,32)21-7-8-21)16-23-25(18)27-26-22(17(2)3)14-19(28(4)5)15-24(26)33-23/h13-17,21H,6-12H2,1-5H3/q+1.
What are the key properties of [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium?
[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 499.73 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 54588530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).