9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene

C36H40F3N7+2 — CID 123311318

IUPAC9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene
SMILESCCC1(CC[n+]2ccccc2-c2nc(C(F)(F)F)nn2C)c2cccc3nc(C(C)(C)C)n4c5ccccc5[n+](c4c23)C1(C)CC
InChIInChI=1S/C36H40F3N7/c1-8-34(6)35(9-2,20-22-44-21-13-12-19-27(44)29-41-31(36(37,38)39)42-43(29)7)23-15-14-16-24-28(23)30-45(32(40-24)33(3,4)5)25-17-10-11-18-26(25)46(30)34/h10-19,21H,8-9,20,22H2,1-7H3/q+2
InChIKeyGEDCKHRADNOMTH-UHFFFAOYSA-N
MW627.76 g/mol
LogP7.20
Rot. Bonds6

About 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene

9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene (PubChem CID 123311318) has the molecular formula C36H40F3N7+2 and a molecular weight of 627.76 g/mol. Its IUPAC name is 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene.

Molecular Properties

Compound Name9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene
PubChem CID123311318
Molecular FormulaC36H40F3N7+2
Molecular Weight627.76 g/mol
Exact Mass627.33
IUPAC Name9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene
SMILESCCC1(CC[n+]2ccccc2-c2nc(C(F)(F)F)nn2C)c2cccc3nc(C(C)(C)C)n4c5ccccc5[n+](c4c23)C1(C)CC
InChIInChI=1S/C36H40F3N7/c1-8-34(6)35(9-2,20-22-44-21-13-12-19-27(44)29-41-31(36(37,38)39)42-43(29)7)23-15-14-16-24-28(23)30-45(32(40-24)33(3,4)5)25-17-10-11-18-26(25)46(30)34/h10-19,21H,8-9,20,22H2,1-7H3/q+2
InChIKeyGEDCKHRADNOMTH-UHFFFAOYSA-N
XLogP7.20
TPSA55.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene with MolForge

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

Launch Full Analysis

Related Compounds

Avapritinib
CID 118023034
Ldn-212854
CID 60182388
6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline
CID 44206063
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine
CID 134372959
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 57338725
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinoline
CID 71666369
5,7-Difluoro-6-[1-[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 141370291
N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646640
2-[2-(5,8-Dimethyl[1,2,4]triazolo[1,5-A]pyrazin-2-Yl)ethyl]-3-Methyl-3h-Imidazo[4,5-F]quinoline
CID 57412063
4-(4-((2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl)phenyl)-3-(2H-tetrazol-5-yl)quinoline
CID 10344235
6-[Difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 127045833

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene?
The IUPAC name of 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene (CID 123311318) is 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene.
What is the SMILES notation for 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene?
The canonical SMILES for 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene is CCC1(CC[n+]2ccccc2-c2nc(C(F)(F)F)nn2C)c2cccc3nc(C(C)(C)C)n4c5ccccc5[n+](c4c23)C1(C)CC.
What is the InChIKey of 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene?
The InChIKey is GEDCKHRADNOMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N7/c1-8-34(6)35(9-2,20-22-44-21-13-12-19-27(44)29-41-31(36(37,38)39)42-43(29)7)23-15-14-16-24-28(23)30-45(32(40-24)33(3,4)5)25-17-10-11-18-26(25)46(30)34/h10-19,21H,8-9,20,22H2,1-7H3/q+2.
What are the key properties of 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene?
9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene has a molecular weight of 627.76 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-16,17-diethyl-17-methyl-16-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]-8,10-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11,13,15(19)-octaene is sourced from PubChem (CID 123311318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).