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

C18H18F6N2O6S2 — CID 10816187

IUPAC2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
SMILESC[N+]1=CC2=CC=CC3C2C2C1=CC=CC2C=[N+]3C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H18N2.2CHF3O3S/c1-17-9-11-5-4-8-14-16(11)15-12(10-18(14)2)6-3-7-13(15)17;2*2-1(3,4)8(5,6)7/h3-11,13,15-16H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyYYSCBNRZQIAGFE-UHFFFAOYSA-L
MW536.47 g/mol
LogP1.71
Rot. Bonds

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

2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate) (PubChem CID 10816187) has the molecular formula C18H18F6N2O6S2 and a molecular weight of 536.47 g/mol. Its IUPAC name is 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
PubChem CID10816187
Molecular FormulaC18H18F6N2O6S2
Molecular Weight536.47 g/mol
Exact Mass536.05
IUPAC Name2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
SMILESC[N+]1=CC2=CC=CC3C2C2C1=CC=CC2C=[N+]3C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H18N2.2CHF3O3S/c1-17-9-11-5-4-8-14-16(11)15-12(10-18(14)2)6-3-7-13(15)17;2*2-1(3,4)8(5,6)7/h3-11,13,15-16H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyYYSCBNRZQIAGFE-UHFFFAOYSA-L
XLogP1.71
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 51.71
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 2,9-dimethyl-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
2,6,9,13-Tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
CID 10816772
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
Hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10663488

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-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 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate) (CID 10816187) is 2,9-dimethyl-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 2,9-dimethyl-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 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate) is C[N+]1=CC2=CC=CC3C2C2C1=CC=CC2C=[N+]3C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)?
The InChIKey is YYSCBNRZQIAGFE-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H18N2.2CHF3O3S/c1-17-9-11-5-4-8-14-16(11)15-12(10-18(14)2)6-3-7-13(15)17;2*2-1(3,4)8(5,6)7/h3-11,13,15-16H,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)?
2,9-dimethyl-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 536.47 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-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 10816187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).