11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate

C21H18F3NO3S — CID 50992466

IUPAC11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
SMILESCc1ccc(-c2cccc3c2-c2cccc[n+]2CC3)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H18N.CHF3O3S/c1-15-8-10-16(11-9-15)18-6-4-5-17-12-14-21-13-3-2-7-19(21)20(17)18;2-1(3,4)8(5,6)7/h2-11,13H,12,14H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGCQPTLYKZAZDFE-UHFFFAOYSA-M
MW421.44 g/mol
LogP4.22
Rot. Bonds1

About 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate

11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate (PubChem CID 50992466) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
PubChem CID50992466
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
SMILESCc1ccc(-c2cccc3c2-c2cccc[n+]2CC3)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H18N.CHF3O3S/c1-15-8-10-16(11-9-15)18-6-4-5-17-12-14-21-13-3-2-7-19(21)20(17)18;2-1(3,4)8(5,6)7/h2-11,13H,12,14H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGCQPTLYKZAZDFE-UHFFFAOYSA-M
XLogP4.22
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(trifluoromethylsulfonyl)piperazine
CID 91664365
US9725436, Entry 3
CID 121481829
Protoberberine
CID 114943
Naphtho[2,1-b]quinolizin-12-ium
CID 3613582
3-(4-Methylpiperazin-1-yl)-5-phenyl-7-(trifluoromethyl)quinoline
CID 44581671
1-Methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 56675898
N-(2,4-difluoro-3-isoquinolin-7-ylphenyl)propane-1-sulfonamide
CID 70691945
6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 118714848
1-Methyl-2,6-bis[2-[4-(2-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181646
1-Methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181648
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
CID 145962556
4-(6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzonitrile
CID 155562345

Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate (CID 50992466) is 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate is Cc1ccc(-c2cccc3c2-c2cccc[n+]2CC3)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The InChIKey is GCQPTLYKZAZDFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N.CHF3O3S/c1-15-8-10-16(11-9-15)18-6-4-5-17-12-14-21-13-3-2-7-19(21)20(17)18;2-1(3,4)8(5,6)7/h2-11,13H,12,14H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate has a molecular weight of 421.44 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 50992466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).