N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate

C25H31F3N4O2S — CID 86667026

IUPACN-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate
SMILESCCCCN(C)c1cc(C)c2nc3c(C)cc(=[N+]4CCNCC4)cc-3sc2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H31N4S.C2HF3O2/c1-5-6-9-26(4)18-12-16(2)22-20(14-18)28-21-15-19(13-17(3)23(21)25-22)27-10-7-24-8-11-27;3-2(4,5)1(6)7/h12-15,24H,5-11H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyUVVGTOHRODEWDV-UHFFFAOYSA-M
MW508.61 g/mol
LogP2.93
Rot. Bonds4

About N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate

N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate (PubChem CID 86667026) has the molecular formula C25H31F3N4O2S and a molecular weight of 508.61 g/mol. Its IUPAC name is N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate
PubChem CID86667026
Molecular FormulaC25H31F3N4O2S
Molecular Weight508.61 g/mol
Exact Mass508.21
IUPAC NameN-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate
SMILESCCCCN(C)c1cc(C)c2nc3c(C)cc(=[N+]4CCNCC4)cc-3sc2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H31N4S.C2HF3O2/c1-5-6-9-26(4)18-12-16(2)22-20(14-18)28-21-15-19(13-17(3)23(21)25-22)27-10-7-24-8-11-27;3-2(4,5)1(6)7/h12-15,24H,5-11H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyUVVGTOHRODEWDV-UHFFFAOYSA-M
XLogP2.93
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 52.93
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'}

Analyze N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate?
The IUPAC name of N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate (CID 86667026) is N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate.
What is the SMILES notation for N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate?
The canonical SMILES for N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate is CCCCN(C)c1cc(C)c2nc3c(C)cc(=[N+]4CCNCC4)cc-3sc2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate?
The InChIKey is UVVGTOHRODEWDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31N4S.C2HF3O2/c1-5-6-9-26(4)18-12-16(2)22-20(14-18)28-21-15-19(13-17(3)23(21)25-22)27-10-7-24-8-11-27;3-2(4,5)1(6)7/h12-15,24H,5-11H2,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate?
N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate has a molecular weight of 508.61 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N,1,9-trimethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 86667026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).