4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene

C21H27F3N5+ — CID 123887023

IUPAC4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene
SMILESCc1cc(C(F)(F)F)cc2c1C(C)CC=C(N1CCN(C)CC1)c1nn(C)c[n+]1-2
InChIInChI=1S/C21H27F3N5/c1-14-5-6-17(28-9-7-26(3)8-10-28)20-25-27(4)13-29(20)18-12-16(21(22,23)24)11-15(2)19(14)18/h6,11-14H,5,7-10H2,1-4H3/q+1
InChIKeyCDPHQTUSHXNDGB-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.12
Rot. Bonds1

About 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene

4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene (PubChem CID 123887023) has the molecular formula C21H27F3N5+ and a molecular weight of 406.48 g/mol. Its IUPAC name is 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene.

Molecular Properties

Compound Name4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene
PubChem CID123887023
Molecular FormulaC21H27F3N5+
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene
SMILESCc1cc(C(F)(F)F)cc2c1C(C)CC=C(N1CCN(C)CC1)c1nn(C)c[n+]1-2
InChIInChI=1S/C21H27F3N5/c1-14-5-6-17(28-9-7-26(3)8-10-28)20-25-27(4)13-29(20)18-12-16(21(22,23)24)11-15(2)19(14)18/h6,11-14H,5,7-10H2,1-4H3/q+1
InChIKeyCDPHQTUSHXNDGB-UHFFFAOYSA-N
XLogP3.12
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene with MolForge

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Related Compounds

10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene
CID 123801240
(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
CID 123882235
14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene
CID 123976957
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine
CID 123360892
6,8-dimethyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinazoline
CID 4124471
6-(4-methylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 139668161
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
1-methyl-4-[6-methyl-5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]piperazine
CID 129060005
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
14-chloro-4,10-dimethyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene
CID 123939887
6-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112914072

Frequently Asked Questions

What is the IUPAC name of 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene?
The IUPAC name of 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene (CID 123887023) is 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene.
What is the SMILES notation for 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene?
The canonical SMILES for 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene is Cc1cc(C(F)(F)F)cc2c1C(C)CC=C(N1CCN(C)CC1)c1nn(C)c[n+]1-2.
What is the InChIKey of 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene?
The InChIKey is CDPHQTUSHXNDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N5/c1-14-5-6-17(28-9-7-26(3)8-10-28)20-25-27(4)13-29(20)18-12-16(21(22,23)24)11-15(2)19(14)18/h6,11-14H,5,7-10H2,1-4H3/q+1.
What are the key properties of 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene?
4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene has a molecular weight of 406.48 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene is sourced from PubChem (CID 123887023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).