(1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate

C22H25F3N4O2S — CID 87409584

IUPAC(1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCc1cc(=[N+](C)C)cc2sc3cc(N4CCNCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H25N4S.C2HF3O2/c1-13-9-15(23(3)4)11-17-19(13)22-20-14(2)10-16(12-18(20)25-17)24-7-5-21-6-8-24;3-2(4,5)1(6)7/h9-12,21H,5-8H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyDQSLTFSZRQUDBP-UHFFFAOYSA-M
MW466.53 g/mol
LogP1.76
Rot. Bonds1

About (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate

(1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 87409584) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID87409584
Molecular FormulaC22H25F3N4O2S
Molecular Weight466.53 g/mol
Exact Mass466.17
IUPAC Name(1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCc1cc(=[N+](C)C)cc2sc3cc(N4CCNCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H25N4S.C2HF3O2/c1-13-9-15(23(3)4)11-17-19(13)22-20-14(2)10-16(12-18(20)25-17)24-7-5-21-6-8-24;3-2(4,5)1(6)7/h9-12,21H,5-8H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyDQSLTFSZRQUDBP-UHFFFAOYSA-M
XLogP1.76
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.76
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 (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate (CID 87409584) is (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate is Cc1cc(=[N+](C)C)cc2sc3cc(N4CCNCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F.
What is the InChIKey of (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is DQSLTFSZRQUDBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N4S.C2HF3O2/c1-13-9-15(23(3)4)11-17-19(13)22-20-14(2)10-16(12-18(20)25-17)24-7-5-21-6-8-24;3-2(4,5)1(6)7/h9-12,21H,5-8H2,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate?
(1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 466.53 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,9-dimethyl-7-piperazin-1-ylphenothiazin-3-ylidene)-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87409584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).