2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)

C20H22F6N2O6S2 — CID 10816772

IUPAC2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
SMILESCC1=CC2C=[N+](C)C3C=C(C)C=C4C=[N+](C)C(=C1)C2C43.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22N2.2CHF3O3S/c1-11-5-13-9-20(4)16-8-12(2)6-14-10-19(3)15(7-11)17(13)18(14)16;2*2-1(3,4)8(5,6)7/h5-10,13,16-18H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyLACHDVHNMDCBGB-UHFFFAOYSA-L
MW564.53 g/mol
LogP2.49
Rot. Bonds

About 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)

2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate) (PubChem CID 10816772) has the molecular formula C20H22F6N2O6S2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
PubChem CID10816772
Molecular FormulaC20H22F6N2O6S2
Molecular Weight564.53 g/mol
Exact Mass564.08
IUPAC Name2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
SMILESCC1=CC2C=[N+](C)C3C=C(C)C=C4C=[N+](C)C(=C1)C2C43.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22N2.2CHF3O3S/c1-11-5-13-9-20(4)16-8-12(2)6-14-10-19(3)15(7-11)17(13)18(14)16;2*2-1(3,4)8(5,6)7/h5-10,13,16-18H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyLACHDVHNMDCBGB-UHFFFAOYSA-L
XLogP2.49
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.53
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

9-Methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate
CID 10809275
2,9-Dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
CID 10816187
2,9-Dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate
CID 10526716
Hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10647653

Frequently Asked Questions

What is the IUPAC name of 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate) (CID 10816772) is 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate) is CC1=CC2C=[N+](C)C3C=C(C)C=C4C=[N+](C)C(=C1)C2C43.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)?
The InChIKey is LACHDVHNMDCBGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H22N2.2CHF3O3S/c1-11-5-13-9-20(4)16-8-12(2)6-14-10-19(3)15(7-11)17(13)18(14)16;2*2-1(3,4)8(5,6)7/h5-10,13,16-18H,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)?
2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate) has a molecular weight of 564.53 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 10816772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).