3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C23H17F3NO+ — CID 166053139

IUPAC3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2cccc3c2c(c1C)-c1c(c2ccc(C(F)(F)F)cc2c[n+]1C)O3
InChIInChI=1S/C23H17F3NO/c1-12-9-14-5-4-6-18-20(14)19(13(12)2)21-22(28-18)17-8-7-16(23(24,25)26)10-15(17)11-27(21)3/h4-11H,1-3H3/q+1
InChIKeyYBYGHIAJIOPNDS-UHFFFAOYSA-N
MW380.39 g/mol
LogP6.23
Rot. Bonds

About 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166053139) has the molecular formula C23H17F3NO+ and a molecular weight of 380.39 g/mol. Its IUPAC name is 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID166053139
Molecular FormulaC23H17F3NO+
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2cccc3c2c(c1C)-c1c(c2ccc(C(F)(F)F)cc2c[n+]1C)O3
InChIInChI=1S/C23H17F3NO/c1-12-9-14-5-4-6-18-20(14)19(13(12)2)21-22(28-18)17-8-7-16(23(24,25)26)10-15(17)11-27(21)3/h4-11H,1-3H3/q+1
InChIKeyYBYGHIAJIOPNDS-UHFFFAOYSA-N
XLogP6.23
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166053139) is 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1cc2cccc3c2c(c1C)-c1c(c2ccc(C(F)(F)F)cc2c[n+]1C)O3.
What is the InChIKey of 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is YBYGHIAJIOPNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3NO/c1-12-9-14-5-4-6-18-20(14)19(13(12)2)21-22(28-18)17-8-7-16(23(24,25)26)10-15(17)11-27(21)3/h4-11H,1-3H3/q+1.
What are the key properties of 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 380.39 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19,20-trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166053139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).