4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate

C24H27F3N4O3S — CID 70675790

IUPAC4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate
SMILESCc1cc(=[N+]2CCNCC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H27N4OS.C2HF3O2/c1-15-11-17(25-5-3-23-4-6-25)13-19-21(15)24-22-16(2)12-18(14-20(22)28-19)26-7-9-27-10-8-26;3-2(4,5)1(6)7/h11-14,23H,3-10H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyQUOBOAVYZROVND-UHFFFAOYSA-M
MW508.57 g/mol
LogP1.53
Rot. Bonds1

About 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate

4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate (PubChem CID 70675790) has the molecular formula C24H27F3N4O3S and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate
PubChem CID70675790
Molecular FormulaC24H27F3N4O3S
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC Name4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate
SMILESCc1cc(=[N+]2CCNCC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H27N4OS.C2HF3O2/c1-15-11-17(25-5-3-23-4-6-25)13-19-21(15)24-22-16(2)12-18(14-20(22)28-19)26-7-9-27-10-8-26;3-2(4,5)1(6)7/h11-14,23H,3-10H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyQUOBOAVYZROVND-UHFFFAOYSA-M
XLogP1.53
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate?
The IUPAC name of 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate (CID 70675790) is 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate?
The canonical SMILES for 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate is Cc1cc(=[N+]2CCNCC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate?
The InChIKey is QUOBOAVYZROVND-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N4OS.C2HF3O2/c1-15-11-17(25-5-3-23-4-6-25)13-19-21(15)24-22-16(2)12-18(14-20(22)28-19)26-7-9-27-10-8-26;3-2(4,5)1(6)7/h11-14,23H,3-10H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate?
4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate has a molecular weight of 508.57 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,9-dimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate is sourced from PubChem (CID 70675790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).