9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate

C16H15F3N2O3S — CID 10809275

IUPAC9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate
SMILESC[N+]1=CC2C=CC=C3N=CC4=CC=CC1C4C32.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H15N2.CHF3O3S/c1-17-9-11-5-2-6-12-14(11)15-10(8-16-12)4-3-7-13(15)17;2-1(3,4)8(5,6)7/h2-9,11,13-15H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVXYCKSBJHXQMAV-UHFFFAOYSA-M
MW372.37 g/mol
LogP2.02
Rot. Bonds

About 9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate

9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate (PubChem CID 10809275) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is 9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate
PubChem CID10809275
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate
SMILESC[N+]1=CC2C=CC=C3N=CC4=CC=CC1C4C32.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H15N2.CHF3O3S/c1-17-9-11-5-2-6-12-14(11)15-10(8-16-12)4-3-7-13(15)17;2-1(3,4)8(5,6)7/h2-9,11,13-15H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVXYCKSBJHXQMAV-UHFFFAOYSA-M
XLogP2.02
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate?
The IUPAC name of 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) is 9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate.
What is the SMILES notation for 9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate?
The canonical SMILES for 9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate is C[N+]1=CC2C=CC=C3N=CC4=CC=CC1C4C32.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate?
The InChIKey is VXYCKSBJHXQMAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N2.CHF3O3S/c1-17-9-11-5-2-6-12-14(11)15-10(8-16-12)4-3-7-13(15)17;2-1(3,4)8(5,6)7/h2-9,11,13-15H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate?
9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate has a molecular weight of 372.37 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;trifluoromethanesulfonate is sourced from PubChem (CID 10809275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).