7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine

C23H27F3N5S+ — CID 87411019

IUPAC7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine
SMILESCN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+]5CCN(C)CC5)cc-4sc3c2)CC1
InChIInChI=1S/C23H27F3N5S/c1-28-5-9-30(10-6-28)16-3-4-19-20(14-16)32-21-15-17(31-11-7-29(2)8-12-31)13-18(22(21)27-19)23(24,25)26/h3-4,13-15H,5-12H2,1-2H3/q+1
InChIKeyHLISZWPUULENOY-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.89
Rot. Bonds1

About 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine

7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine (PubChem CID 87411019) has the molecular formula C23H27F3N5S+ and a molecular weight of 462.57 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine
PubChem CID87411019
Molecular FormulaC23H27F3N5S+
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine
SMILESCN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+]5CCN(C)CC5)cc-4sc3c2)CC1
InChIInChI=1S/C23H27F3N5S/c1-28-5-9-30(10-6-28)16-3-4-19-20(14-16)32-21-15-17(31-11-7-29(2)8-12-31)13-18(22(21)27-19)23(24,25)26/h3-4,13-15H,5-12H2,1-2H3/q+1
InChIKeyHLISZWPUULENOY-UHFFFAOYSA-N
XLogP2.89
TPSA25.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine?
The IUPAC name of 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine (CID 87411019) is 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine.
What is the SMILES notation for 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine?
The canonical SMILES for 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine is CN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+]5CCN(C)CC5)cc-4sc3c2)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine?
The InChIKey is HLISZWPUULENOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N5S/c1-28-5-9-30(10-6-28)16-3-4-19-20(14-16)32-21-15-17(31-11-7-29(2)8-12-31)13-18(22(21)27-19)23(24,25)26/h3-4,13-15H,5-12H2,1-2H3/q+1.
What are the key properties of 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine?
7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine has a molecular weight of 462.57 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 87411019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).