dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate

C21H20F6N4O2S — CID 86667010

IUPACdimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cc(N4CCNCC4)cc3sc-2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H20F3N4S.C2HF3O2/c1-25(2)12-3-4-15-16(10-12)27-17-11-13(26-7-5-23-6-8-26)9-14(18(17)24-15)19(20,21)22;3-2(4,5)1(6)7/h3-4,9-11,23H,5-8H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGOPJJTDEMUPXKV-UHFFFAOYSA-M
MW506.47 g/mol
LogP2.16
Rot. Bonds1

About dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate

dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate (PubChem CID 86667010) has the molecular formula C21H20F6N4O2S and a molecular weight of 506.47 g/mol. Its IUPAC name is dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate
PubChem CID86667010
Molecular FormulaC21H20F6N4O2S
Molecular Weight506.47 g/mol
Exact Mass506.12
IUPAC Namedimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cc(N4CCNCC4)cc3sc-2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H20F3N4S.C2HF3O2/c1-25(2)12-3-4-15-16(10-12)27-17-11-13(26-7-5-23-6-8-26)9-14(18(17)24-15)19(20,21)22;3-2(4,5)1(6)7/h3-4,9-11,23H,5-8H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGOPJJTDEMUPXKV-UHFFFAOYSA-M
XLogP2.16
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
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 dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate?
The IUPAC name of dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate (CID 86667010) is dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate is C[N+](C)=c1ccc2nc3c(C(F)(F)F)cc(N4CCNCC4)cc3sc-2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate?
The InChIKey is GOPJJTDEMUPXKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F3N4S.C2HF3O2/c1-25(2)12-3-4-15-16(10-12)27-17-11-13(26-7-5-23-6-8-26)9-14(18(17)24-15)19(20,21)22;3-2(4,5)1(6)7/h3-4,9-11,23H,5-8H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate?
dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate has a molecular weight of 506.47 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 86667010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).