9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene

C37H42F3N2+ — CID 123414888

IUPAC9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
SMILESCCC1(C)c2cccc3c4cc(CC(F)(F)F)c(CC(C)C)cc4n4c(-c5c(C)cccc5C)c[n+](c4c23)C1(C)CC
InChIInChI=1S/C37H42F3N2/c1-9-35(7)29-16-12-15-27-28-18-26(20-37(38,39)40)25(17-22(3)4)19-30(28)42-31(32-23(5)13-11-14-24(32)6)21-41(34(42)33(27)29)36(35,8)10-2/h11-16,18-19,21-22H,9-10,17,20H2,1-8H3/q+1
InChIKeyJCAAUDABFRKOMM-UHFFFAOYSA-N
MW571.75 g/mol
LogP9.93
Rot. Bonds6

About 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene

9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene (PubChem CID 123414888) has the molecular formula C37H42F3N2+ and a molecular weight of 571.75 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene.

Molecular Properties

Compound Name9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
PubChem CID123414888
Molecular FormulaC37H42F3N2+
Molecular Weight571.75 g/mol
Exact Mass571.33
IUPAC Name9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
SMILESCCC1(C)c2cccc3c4cc(CC(F)(F)F)c(CC(C)C)cc4n4c(-c5c(C)cccc5C)c[n+](c4c23)C1(C)CC
InChIInChI=1S/C37H42F3N2/c1-9-35(7)29-16-12-15-27-28-18-26(20-37(38,39)40)25(17-22(3)4)19-30(28)42-31(32-23(5)13-11-14-24(32)6)21-41(34(42)33(27)29)36(35,8)10-2/h11-16,18-19,21-22H,9-10,17,20H2,1-8H3/q+1
InChIKeyJCAAUDABFRKOMM-UHFFFAOYSA-N
XLogP9.93
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-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

Kira6
CID 73425700
12-methyl-N-[2-(piperidin-1-yl)ethyl]-11,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,12,14,16-octaen-16-amine
CID 10109125
N-{4-[8-Amino-3-(Propan-2-Yl)imidazo[1,5-A]pyrazin-1-Yl]naphthalen-1-Yl}-N'-[3-(Trifluoromethyl)phenyl]urea
CID 60196244
1-[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596786
1-[4-(8-Amino-3-cyclopropylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596787
(R)-2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11710453
Dibenzo(f,h)pyrido(2,3-b)quinoxaline
CID 258692
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596785
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 121596801
10-Phenyl-7,8-dihydroimidazo[1,2-a][1,10]phenanthroline
CID 4414550
3-[3-[(Dimethylamino)methyl]cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11690914
4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11720914

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
The IUPAC name of 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene (CID 123414888) is 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene.
What is the SMILES notation for 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
The canonical SMILES for 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene is CCC1(C)c2cccc3c4cc(CC(F)(F)F)c(CC(C)C)cc4n4c(-c5c(C)cccc5C)c[n+](c4c23)C1(C)CC.
What is the InChIKey of 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
The InChIKey is JCAAUDABFRKOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N2/c1-9-35(7)29-16-12-15-27-28-18-26(20-37(38,39)40)25(17-22(3)4)19-30(28)42-31(32-23(5)13-11-14-24(32)6)21-41(34(42)33(27)29)36(35,8)10-2/h11-16,18-19,21-22H,9-10,17,20H2,1-8H3/q+1.
What are the key properties of 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene has a molecular weight of 571.75 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-12,13-diethyl-12,13-dimethyl-5-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene is sourced from PubChem (CID 123414888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).