(2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

C29H27F7N2O6S2 — CID 90119757

IUPAC(2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[N+](F)(CC1)[C@@H](c1ccc3ccccc3c1)[C@@H]2c1ccc2ccccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H27FN2.2CHF3O3S/c1-29-14-16-30(28,17-15-29)27(25-13-11-21-7-3-5-9-23(21)19-25)26(29)24-12-10-20-6-2-4-8-22(20)18-24;2*2-1(3,4)8(5,6)7/h2-13,18-19,26-27H,14-17H2,1H3;2*(H,5,6,7)/q+2;;/p-2/t26-,27-,29?,30?;;/m0../s1
InChIKeyJMRSERPIJORKBE-FIWSRDMISA-L
MW696.66 g/mol
LogP6.05
Rot. Bonds2

About (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

(2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 90119757) has the molecular formula C29H27F7N2O6S2 and a molecular weight of 696.66 g/mol. Its IUPAC name is (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name(2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID90119757
Molecular FormulaC29H27F7N2O6S2
Molecular Weight696.66 g/mol
Exact Mass696.12
IUPAC Name(2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[N+](F)(CC1)[C@@H](c1ccc3ccccc3c1)[C@@H]2c1ccc2ccccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H27FN2.2CHF3O3S/c1-29-14-16-30(28,17-15-29)27(25-13-11-21-7-3-5-9-23(21)19-25)26(29)24-12-10-20-6-2-4-8-22(20)18-24;2*2-1(3,4)8(5,6)7/h2-13,18-19,26-27H,14-17H2,1H3;2*(H,5,6,7)/q+2;;/p-2/t26-,27-,29?,30?;;/m0../s1
InChIKeyJMRSERPIJORKBE-FIWSRDMISA-L
XLogP6.05
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.66
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 90119757) is (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is C[N+]12CC[N+](F)(CC1)[C@@H](c1ccc3ccccc3c1)[C@@H]2c1ccc2ccccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is JMRSERPIJORKBE-FIWSRDMISA-L. The full InChI is InChI=1S/C27H27FN2.2CHF3O3S/c1-29-14-16-30(28,17-15-29)27(25-13-11-21-7-3-5-9-23(21)19-25)26(29)24-12-10-20-6-2-4-8-22(20)18-24;2*2-1(3,4)8(5,6)7/h2-13,18-19,26-27H,14-17H2,1H3;2*(H,5,6,7)/q+2;;/p-2/t26-,27-,29?,30?;;/m0../s1.
What are the key properties of (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
(2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 696.66 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 90119757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).