3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene

C26H25F3NOS+ — CID 166053451

IUPAC3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3sc(CC(C)(C)C(F)(F)F)cc3c[n+]1C)O2
InChIInChI=1S/C26H25F3NOS/c1-13-7-16-9-14(2)15(3)20-21(16)19(8-13)31-23-22(20)30(6)12-17-10-18(32-24(17)23)11-25(4,5)26(27,28)29/h7-10,12H,11H2,1-6H3/q+1
InChIKeyKRSCYTRTJLGUTL-UHFFFAOYSA-N
MW456.55 g/mol
LogP7.71
Rot. Bonds2

About 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene

3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene (PubChem CID 166053451) has the molecular formula C26H25F3NOS+ and a molecular weight of 456.55 g/mol. Its IUPAC name is 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene.

Molecular Properties

Compound Name3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
PubChem CID166053451
Molecular FormulaC26H25F3NOS+
Molecular Weight456.55 g/mol
Exact Mass456.16
IUPAC Name3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3sc(CC(C)(C)C(F)(F)F)cc3c[n+]1C)O2
InChIInChI=1S/C26H25F3NOS/c1-13-7-16-9-14(2)15(3)20-21(16)19(8-13)31-23-22(20)30(6)12-17-10-18(32-24(17)23)11-25(4,5)26(27,28)29/h7-10,12H,11H2,1-6H3/q+1
InChIKeyKRSCYTRTJLGUTL-UHFFFAOYSA-N
XLogP7.71
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene with MolForge

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Related Compounds

(NE)-N-[6-[3-(4,4-difluoropiperidin-1-yl)propyl]-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
CID 137648591
7-[4-Fluoro-2-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-6-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
CID 169134114
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
3,19,20-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
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
9-Fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
CID 166053208
8-Fluoro-3,19,20-trimethyl-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 166053291
7-Fluoro-3,14,18,19-tetramethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053667
3,20-Dimethyl-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 166053739
8-Fluoro-3,15,19,20-tetramethyl-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 166053751
9-Fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
CID 166053795

Frequently Asked Questions

What is the IUPAC name of 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?
The IUPAC name of 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene (CID 166053451) is 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene.
What is the SMILES notation for 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?
The canonical SMILES for 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3sc(CC(C)(C)C(F)(F)F)cc3c[n+]1C)O2.
What is the InChIKey of 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?
The InChIKey is KRSCYTRTJLGUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3NOS/c1-13-7-16-9-14(2)15(3)20-21(16)19(8-13)31-23-22(20)30(6)12-17-10-18(32-24(17)23)11-25(4,5)26(27,28)29/h7-10,12H,11H2,1-6H3/q+1.
What are the key properties of 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?
3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene has a molecular weight of 456.55 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14,18,19-tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).