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

C29H27F7N2O6S2 — CID 140692434

IUPAC(2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[N+](F)(CC1)[C@@H](c1cccc3ccccc13)[C@H]2c1cccc2ccccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H27FN2.2CHF3O3S/c1-29-16-18-30(28,19-17-29)27(25-15-7-11-21-9-3-5-13-23(21)25)26(29)24-14-6-10-20-8-2-4-12-22(20)24;2*2-1(3,4)8(5,6)7/h2-15,26-27H,16-19H2,1H3;2*(H,5,6,7)/q+2;;/p-2/t26-,27+,29?,30?;;/m1../s1
InChIKeyKFAKGOBGTRQGJX-MHHBSVCBSA-L
MW696.66 g/mol
LogP6.05
Rot. Bonds2

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

(2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 140692434) has the molecular formula C29H27F7N2O6S2 and a molecular weight of 696.66 g/mol. Its IUPAC name is (2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name(2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID140692434
Molecular FormulaC29H27F7N2O6S2
Molecular Weight696.66 g/mol
Exact Mass696.12
IUPAC Name(2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[N+](F)(CC1)[C@@H](c1cccc3ccccc13)[C@H]2c1cccc2ccccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H27FN2.2CHF3O3S/c1-29-16-18-30(28,19-17-29)27(25-15-7-11-21-9-3-5-13-23(21)25)26(29)24-14-6-10-20-8-2-4-12-22(20)24;2*2-1(3,4)8(5,6)7/h2-15,26-27H,16-19H2,1H3;2*(H,5,6,7)/q+2;;/p-2/t26-,27+,29?,30?;;/m1../s1
InChIKeyKFAKGOBGTRQGJX-MHHBSVCBSA-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'}

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Related Compounds

(2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
CID 140692454
(2S,3S)-1-fluoro-4-methyl-2,3-dinaphthalen-2-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
CID 90119757
(2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 90118997
(2R,3R)-1-fluoro-4-methyl-2,3-bis[4-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
CID 140692441
1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate
CID 87128908
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
1-[1-acetyl-2-naphthalen-1-yl-4-(trifluoromethyl)cyclopent-3-en-1-yl]ethanone
CID 141496439
azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
CID 11767886
1-(2,6,6-trimethyl-2-naphthalen-1-yl-3-bicyclo[3.1.1]heptanyl)naphthalene
CID 101201451
carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate
CID 162211261
(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 90119376
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CID 87515898

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of (2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 140692434) is (2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for (2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for (2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is C[N+]12CC[N+](F)(CC1)[C@@H](c1cccc3ccccc13)[C@H]2c1cccc2ccccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is KFAKGOBGTRQGJX-MHHBSVCBSA-L. The full InChI is InChI=1S/C27H27FN2.2CHF3O3S/c1-29-16-18-30(28,19-17-29)27(25-15-7-11-21-9-3-5-13-23(21)25)26(29)24-14-6-10-20-8-2-4-12-22(20)24;2*2-1(3,4)8(5,6)7/h2-15,26-27H,16-19H2,1H3;2*(H,5,6,7)/q+2;;/p-2/t26-,27+,29?,30?;;/m1../s1.
What are the key properties of (2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
(2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-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,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 140692434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).