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

C26H35IN4O2S2 — CID 54588529

IUPAC[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCc1cc(N2CCN(S(=O)(=O)C3CC3)CC2)cc2sc3cc(=[N+](C)C)cc(C(C)C)c-3nc12.[I-]
InChIInChI=1S/C26H35N4O2S2.HI/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;1H/q+1;/p-1
InChIKeyITHUOPCCRBVQFQ-UHFFFAOYSA-M
MW626.63 g/mol
LogP0.74
Rot. Bonds5

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

[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 54588529) has the molecular formula C26H35IN4O2S2 and a molecular weight of 626.63 g/mol. Its IUPAC name is [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID54588529
Molecular FormulaC26H35IN4O2S2
Molecular Weight626.63 g/mol
Exact Mass626.12
IUPAC Name[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCc1cc(N2CCN(S(=O)(=O)C3CC3)CC2)cc2sc3cc(=[N+](C)C)cc(C(C)C)c-3nc12.[I-]
InChIInChI=1S/C26H35N4O2S2.HI/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;1H/q+1;/p-1
InChIKeyITHUOPCCRBVQFQ-UHFFFAOYSA-M
XLogP0.74
TPSA56.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.63
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide 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 iodide?
The IUPAC name of [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide (CID 54588529) is [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide is CCc1cc(N2CCN(S(=O)(=O)C3CC3)CC2)cc2sc3cc(=[N+](C)C)cc(C(C)C)c-3nc12.[I-].
What is the InChIKey of [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is ITHUOPCCRBVQFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H35N4O2S2.HI/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;1H/q+1;/p-1.
What are the key properties of [7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide?
[7-(4-cyclopropylsulfonylpiperazin-1-yl)-9-ethyl-1-propan-2-ylphenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 626.63 g/mol, XLogP of 0.74, 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 iodide is sourced from PubChem (CID 54588529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).