3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate

C24H24F6N4O2S — CID 87411002

IUPAC3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate
SMILESCN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+]5CCCC5)cc-4sc3c2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H24F3N4S.C2HF3O2/c1-27-8-10-29(11-9-27)16-12-17(22(23,24)25)21-20(14-16)30-19-13-15(4-5-18(19)26-21)28-6-2-3-7-28;3-2(4,5)1(6)7/h4-5,12-14H,2-3,6-11H2,1H3;(H,6,7)/q+1;/p-1
InChIKeySPRMNJVHLPGDIO-UHFFFAOYSA-M
MW546.54 g/mol
LogP3.04
Rot. Bonds1

About 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate

3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate (PubChem CID 87411002) has the molecular formula C24H24F6N4O2S and a molecular weight of 546.54 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate
PubChem CID87411002
Molecular FormulaC24H24F6N4O2S
Molecular Weight546.54 g/mol
Exact Mass546.15
IUPAC Name3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate
SMILESCN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+]5CCCC5)cc-4sc3c2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H24F3N4S.C2HF3O2/c1-27-8-10-29(11-9-27)16-12-17(22(23,24)25)21-20(14-16)30-19-13-15(4-5-18(19)26-21)28-6-2-3-7-28;3-2(4,5)1(6)7/h4-5,12-14H,2-3,6-11H2,1H3;(H,6,7)/q+1;/p-1
InChIKeySPRMNJVHLPGDIO-UHFFFAOYSA-M
XLogP3.04
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate (CID 87411002) is 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate is CN1CCN(c2cc(C(F)(F)F)c3nc4ccc(=[N+]5CCCC5)cc-4sc3c2)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate?
The InChIKey is SPRMNJVHLPGDIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24F3N4S.C2HF3O2/c1-27-8-10-29(11-9-27)16-12-17(22(23,24)25)21-20(14-16)30-19-13-15(4-5-18(19)26-21)28-6-2-3-7-28;3-2(4,5)1(6)7/h4-5,12-14H,2-3,6-11H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate?
3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate has a molecular weight of 546.54 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-ium-1-ylidene-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate is sourced from PubChem (CID 87411002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).