3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene

C20H19F3NOS+ — CID 166053964

IUPAC3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
SMILESCc1ccc2scc3c2c1-c1c(c(CC(C)(C)C(F)(F)F)cc[n+]1C)O3
InChIInChI=1S/C20H19F3NOS/c1-11-5-6-14-16-13(10-26-14)25-18-12(9-19(2,3)20(21,22)23)7-8-24(4)17(18)15(11)16/h5-8,10H,9H2,1-4H3/q+1
InChIKeyBQNVOYJHMDHTKG-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.94
Rot. Bonds2

About 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene

3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene (PubChem CID 166053964) has the molecular formula C20H19F3NOS+ and a molecular weight of 378.44 g/mol. Its IUPAC name is 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene.

Molecular Properties

Compound Name3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
PubChem CID166053964
Molecular FormulaC20H19F3NOS+
Molecular Weight378.44 g/mol
Exact Mass378.11
IUPAC Name3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
SMILESCc1ccc2scc3c2c1-c1c(c(CC(C)(C)C(F)(F)F)cc[n+]1C)O3
InChIInChI=1S/C20H19F3NOS/c1-11-5-6-14-16-13(10-26-14)25-18-12(9-19(2,3)20(21,22)23)7-8-24(4)17(18)15(11)16/h5-8,10H,9H2,1-4H3/q+1
InChIKeyBQNVOYJHMDHTKG-UHFFFAOYSA-N
XLogP5.94
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
The IUPAC name of 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 166053964) is 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene.
What is the SMILES notation for 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
The canonical SMILES for 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene is Cc1ccc2scc3c2c1-c1c(c(CC(C)(C)C(F)(F)F)cc[n+]1C)O3.
What is the InChIKey of 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
The InChIKey is BQNVOYJHMDHTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3NOS/c1-11-5-6-14-16-13(10-26-14)25-18-12(9-19(2,3)20(21,22)23)7-8-24(4)17(18)15(11)16/h5-8,10H,9H2,1-4H3/q+1.
What are the key properties of 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene has a molecular weight of 378.44 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene is sourced from PubChem (CID 166053964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).