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

C20H13F3NOS+ — CID 164722904

IUPAC3,19-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
SMILESCc1c2c(cc3sccc13)Oc1cc(C(F)(F)F)cc3cc[n+](C)c-2c13
InChIInChI=1S/C20H13F3NOS/c1-10-13-4-6-26-16(13)9-15-17(10)19-18-11(3-5-24(19)2)7-12(20(21,22)23)8-14(18)25-15/h3-9H,1-2H3/q+1
InChIKeyXQQHRLMGHMNVKX-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.98
Rot. Bonds

About 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

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 (PubChem CID 164722904) has the molecular formula C20H13F3NOS+ and a molecular weight of 372.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,19-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
PubChem CID164722904
Molecular FormulaC20H13F3NOS+
Molecular Weight372.39 g/mol
Exact Mass372.07
IUPAC Name3,19-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
SMILESCc1c2c(cc3sccc13)Oc1cc(C(F)(F)F)cc3cc[n+](C)c-2c13
InChIInChI=1S/C20H13F3NOS/c1-10-13-4-6-26-16(13)9-15-17(10)19-18-11(3-5-24(19)2)7-12(20(21,22)23)8-14(18)25-15/h3-9H,1-2H3/q+1
InChIKeyXQQHRLMGHMNVKX-UHFFFAOYSA-N
XLogP5.98
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
3,9,19-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
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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 3,19-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?
The IUPAC name of 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 (CID 164722904) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(cc3sccc13)Oc1cc(C(F)(F)F)cc3cc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is XQQHRLMGHMNVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3NOS/c1-10-13-4-6-26-16(13)9-15-17(10)19-18-11(3-5-24(19)2)7-12(20(21,22)23)8-14(18)25-15/h3-9H,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 372.39 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164722904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).