5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C31H31F3NS2+ — CID 164783256

IUPAC5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)c(C)c(-c2c3sc4c5ccc(CC(C)(C)C)cc5ccc4c3c(SC(F)(F)F)c[n+]2C)c1
InChIInChI=1S/C31H31F3NS2/c1-17-12-18(2)19(3)24(13-17)27-29-26(25(16-35(27)7)37-31(32,33)34)23-11-9-21-14-20(15-30(4,5)6)8-10-22(21)28(23)36-29/h8-14,16H,15H2,1-7H3/q+1
InChIKeyOASCZOWLHIMVHR-UHFFFAOYSA-N
MW538.72 g/mol
LogP9.82
Rot. Bonds3

About 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 164783256) has the molecular formula C31H31F3NS2+ and a molecular weight of 538.72 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID164783256
Molecular FormulaC31H31F3NS2+
Molecular Weight538.72 g/mol
Exact Mass538.18
IUPAC Name5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)c(C)c(-c2c3sc4c5ccc(CC(C)(C)C)cc5ccc4c3c(SC(F)(F)F)c[n+]2C)c1
InChIInChI=1S/C31H31F3NS2/c1-17-12-18(2)19(3)24(13-17)27-29-26(25(16-35(27)7)37-31(32,33)34)23-11-9-21-14-20(15-30(4,5)6)8-10-22(21)28(23)36-29/h8-14,16H,15H2,1-7H3/q+1
InChIKeyOASCZOWLHIMVHR-UHFFFAOYSA-N
XLogP9.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene with MolForge

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Related Compounds

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4-(4-Tert-butylphenyl)-2-(2,3-difluorophenyl)thieno[3,2-c]pyridine
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CID 121382367
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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 164783256) is 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is Cc1cc(C)c(C)c(-c2c3sc4c5ccc(CC(C)(C)C)cc5ccc4c3c(SC(F)(F)F)c[n+]2C)c1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is OASCZOWLHIMVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3NS2/c1-17-12-18(2)19(3)24(13-17)27-29-26(25(16-35(27)7)37-31(32,33)34)23-11-9-21-14-20(15-30(4,5)6)8-10-22(21)28(23)36-29/h8-14,16H,15H2,1-7H3/q+1.
What are the key properties of 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 538.72 g/mol, XLogP of 9.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-14-methyl-12-(trifluoromethylsulfanyl)-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 164783256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).