[9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium

C24H30F3N4S+ — CID 54588532

IUPAC[9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium
SMILESCCc1cc(N2CCN(C(F)(F)F)CC2)cc2sc3cc(=[N+](C)C)cc(C(C)C)c-3nc12
InChIInChI=1S/C24H30F3N4S/c1-6-16-11-18(30-7-9-31(10-8-30)24(25,26)27)14-20-22(16)28-23-19(15(2)3)12-17(29(4)5)13-21(23)32-20/h11-15H,6-10H2,1-5H3/q+1
InChIKeyVMSILNSQSMBKGO-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.76
Rot. Bonds3

About [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium

[9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 54588532) has the molecular formula C24H30F3N4S+ and a molecular weight of 463.59 g/mol. Its IUPAC name is [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium
PubChem CID54588532
Molecular FormulaC24H30F3N4S+
Molecular Weight463.59 g/mol
Exact Mass463.21
IUPAC Name[9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium
SMILESCCc1cc(N2CCN(C(F)(F)F)CC2)cc2sc3cc(=[N+](C)C)cc(C(C)C)c-3nc12
InChIInChI=1S/C24H30F3N4S/c1-6-16-11-18(30-7-9-31(10-8-30)24(25,26)27)14-20-22(16)28-23-19(15(2)3)12-17(29(4)5)13-21(23)32-20/h11-15H,6-10H2,1-5H3/q+1
InChIKeyVMSILNSQSMBKGO-UHFFFAOYSA-N
XLogP4.76
TPSA22.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium (CID 54588532) is [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium is CCc1cc(N2CCN(C(F)(F)F)CC2)cc2sc3cc(=[N+](C)C)cc(C(C)C)c-3nc12.
What is the InChIKey of [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is VMSILNSQSMBKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N4S/c1-6-16-11-18(30-7-9-31(10-8-30)24(25,26)27)14-20-22(16)28-23-19(15(2)3)12-17(29(4)5)13-21(23)32-20/h11-15H,6-10H2,1-5H3/q+1.
What are the key properties of [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
[9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 463.59 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethyl-1-propan-2-yl-7-[4-(trifluoromethyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 54588532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).