3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C26H23F3NO+ — CID 166054144

IUPAC3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1cc2cc(C(C)C)cc3c2c(c1C)-c1c(cc2cc(C(F)(F)F)ccc2[n+]1C)O3
InChIInChI=1S/C26H23F3NO/c1-13(2)16-9-18-8-14(3)15(4)23-24(18)21(11-16)31-22-12-17-10-19(26(27,28)29)6-7-20(17)30(5)25(22)23/h6-13H,1-5H3/q+1
InChIKeyBKVSVRKPSHOTOT-UHFFFAOYSA-N
MW422.47 g/mol
LogP7.35
Rot. Bonds1

About 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 166054144) has the molecular formula C26H23F3NO+ and a molecular weight of 422.47 g/mol. Its IUPAC name is 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

Compound Name3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
PubChem CID166054144
Molecular FormulaC26H23F3NO+
Molecular Weight422.47 g/mol
Exact Mass422.17
IUPAC Name3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1cc2cc(C(C)C)cc3c2c(c1C)-c1c(cc2cc(C(F)(F)F)ccc2[n+]1C)O3
InChIInChI=1S/C26H23F3NO/c1-13(2)16-9-18-8-14(3)15(4)23-24(18)21(11-16)31-22-12-17-10-19(26(27,28)29)6-7-20(17)30(5)25(22)23/h6-13H,1-5H3/q+1
InChIKeyBKVSVRKPSHOTOT-UHFFFAOYSA-N
XLogP7.35
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene with MolForge

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Related Compounds

3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonitrile
CID 166054021
7-tert-butyl-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053273
8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 166054062
3,15,19,20-tetramethyl-7-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053978
10-(2,2-dimethylpropyl)-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 166053340
3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 166054690
3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene
CID 166053576
3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054295
7-fluoro-3,15,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 166053457
2,2-dimethyl-3-(3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)propanenitrile
CID 166054648
3,15,19,20-tetramethyl-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053580
7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053831

Frequently Asked Questions

What is the IUPAC name of 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The IUPAC name of 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 166054144) is 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.
What is the SMILES notation for 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The canonical SMILES for 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is Cc1cc2cc(C(C)C)cc3c2c(c1C)-c1c(cc2cc(C(F)(F)F)ccc2[n+]1C)O3.
What is the InChIKey of 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The InChIKey is BKVSVRKPSHOTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3NO/c1-13(2)16-9-18-8-14(3)15(4)23-24(18)21(11-16)31-22-12-17-10-19(26(27,28)29)6-7-20(17)30(5)25(22)23/h6-13H,1-5H3/q+1.
What are the key properties of 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 422.47 g/mol, XLogP of 7.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 166054144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).