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

C23H27BrF3N5S — CID 87411018

IUPAC7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide
SMILESCN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+]5CCN(C)CC5)cc-4sc3c2)CC1.[Br-]
InChIInChI=1S/C23H27F3N5S.BrH/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;1H/q+1;/p-1
InChIKeyHQZSMYIVJGRQCG-UHFFFAOYSA-M
MW542.47 g/mol
LogP-0.11
Rot. Bonds1

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

7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide (PubChem CID 87411018) has the molecular formula C23H27BrF3N5S and a molecular weight of 542.47 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide
PubChem CID87411018
Molecular FormulaC23H27BrF3N5S
Molecular Weight542.47 g/mol
Exact Mass541.11
IUPAC Name7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide
SMILESCN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+]5CCN(C)CC5)cc-4sc3c2)CC1.[Br-]
InChIInChI=1S/C23H27F3N5S.BrH/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;1H/q+1;/p-1
InChIKeyHQZSMYIVJGRQCG-UHFFFAOYSA-M
XLogP-0.11
TPSA25.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 5-0.11
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 bromide?
The IUPAC name of 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide (CID 87411018) is 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide.
What is the SMILES notation for 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide?
The canonical SMILES for 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide is CN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+]5CCN(C)CC5)cc-4sc3c2)CC1.[Br-].
What is the InChIKey of 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide?
The InChIKey is HQZSMYIVJGRQCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27F3N5S.BrH/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;1H/q+1;/p-1.
What are the key properties of 7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide?
7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine bromide has a molecular weight of 542.47 g/mol, XLogP of -0.11, 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 bromide is sourced from PubChem (CID 87411018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).