3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene

C21H15F3NOS+ — CID 164722998

IUPAC3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
SMILESCc1c2c(c(C)c3sccc13)Oc1cc(C(F)(F)F)cc3cc[n+](C)c-2c13
InChIInChI=1S/C21H15F3NOS/c1-10-14-5-7-27-20(14)11(2)19-16(10)18-17-12(4-6-25(18)3)8-13(21(22,23)24)9-15(17)26-19/h4-9H,1-3H3/q+1
InChIKeyCEEJKQBUYDFCLJ-UHFFFAOYSA-N
MW386.42 g/mol
LogP6.29
Rot. Bonds

About 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene

3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene (PubChem CID 164722998) has the molecular formula C21H15F3NOS+ and a molecular weight of 386.42 g/mol. Its IUPAC name is 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene.

Molecular Properties

Compound Name3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
PubChem CID164722998
Molecular FormulaC21H15F3NOS+
Molecular Weight386.42 g/mol
Exact Mass386.08
IUPAC Name3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
SMILESCc1c2c(c(C)c3sccc13)Oc1cc(C(F)(F)F)cc3cc[n+](C)c-2c13
InChIInChI=1S/C21H15F3NOS/c1-10-14-5-7-27-20(14)11(2)19-16(10)18-17-12(4-6-25(18)3)8-13(21(22,23)24)9-15(17)26-19/h4-9H,1-3H3/q+1
InChIKeyCEEJKQBUYDFCLJ-UHFFFAOYSA-N
XLogP6.29
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene with MolForge

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Related Compounds

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3,9,19-Trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722196
3,19-Dimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722474
3,19-Dimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
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6-Fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
CID 166053196

Frequently Asked Questions

What is the IUPAC name of 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?
The IUPAC name of 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene (CID 164722998) is 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene.
What is the SMILES notation for 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?
The canonical SMILES for 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene is Cc1c2c(c(C)c3sccc13)Oc1cc(C(F)(F)F)cc3cc[n+](C)c-2c13.
What is the InChIKey of 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?
The InChIKey is CEEJKQBUYDFCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3NOS/c1-10-14-5-7-27-20(14)11(2)19-16(10)18-17-12(4-6-25(18)3)8-13(21(22,23)24)9-15(17)26-19/h4-9H,1-3H3/q+1.
What are the key properties of 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?
3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene has a molecular weight of 386.42 g/mol, XLogP of 6.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,19-trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene is sourced from PubChem (CID 164722998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).