dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide

C20H22F3IN4S — CID 86667000

IUPACdimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide
SMILESCN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+](C)C)cc-4sc3c2)CC1.[I-]
InChIInChI=1S/C20H22F3N4S.HI/c1-25(2)13-4-5-16-17(11-13)28-18-12-14(27-8-6-26(3)7-9-27)10-15(19(18)24-16)20(21,22)23;/h4-5,10-12H,6-9H2,1-3H3;1H/q+1;/p-1
InChIKeyVCVHNAFXWIDMHD-UHFFFAOYSA-M
MW534.39 g/mol
LogP0.21
Rot. Bonds1

About dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide

dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide (PubChem CID 86667000) has the molecular formula C20H22F3IN4S and a molecular weight of 534.39 g/mol. Its IUPAC name is dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide.

Molecular Properties

Compound Namedimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide
PubChem CID86667000
Molecular FormulaC20H22F3IN4S
Molecular Weight534.39 g/mol
Exact Mass534.06
IUPAC Namedimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide
SMILESCN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+](C)C)cc-4sc3c2)CC1.[I-]
InChIInChI=1S/C20H22F3N4S.HI/c1-25(2)13-4-5-16-17(11-13)28-18-12-14(27-8-6-26(3)7-9-27)10-15(19(18)24-16)20(21,22)23;/h4-5,10-12H,6-9H2,1-3H3;1H/q+1;/p-1
InChIKeyVCVHNAFXWIDMHD-UHFFFAOYSA-M
XLogP0.21
TPSA22.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.39
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide?
The IUPAC name of dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide (CID 86667000) is dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide.
What is the SMILES notation for dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide?
The canonical SMILES for dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide is CN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+](C)C)cc-4sc3c2)CC1.[I-].
What is the InChIKey of dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide?
The InChIKey is VCVHNAFXWIDMHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F3N4S.HI/c1-25(2)13-4-5-16-17(11-13)28-18-12-14(27-8-6-26(3)7-9-27)10-15(19(18)24-16)20(21,22)23;/h4-5,10-12H,6-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide?
dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide has a molecular weight of 534.39 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[7-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide is sourced from PubChem (CID 86667000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).