[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate

C17H19F3NO3S+ — CID 58731389

IUPAC[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1-c1c(C)c[n+](C)cc1C
InChIInChI=1S/C17H19F3NO3S/c1-10-6-14(24-25(22,23)17(18,19)20)7-11(2)15(10)16-12(3)8-21(5)9-13(16)4/h6-9H,1-5H3/q+1
InChIKeyPCBKYTDNLNNUHX-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.64
Rot. Bonds3

About [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate

[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 58731389) has the molecular formula C17H19F3NO3S+ and a molecular weight of 374.40 g/mol. Its IUPAC name is [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID58731389
Molecular FormulaC17H19F3NO3S+
Molecular Weight374.40 g/mol
Exact Mass374.10
IUPAC Name[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1-c1c(C)c[n+](C)cc1C
InChIInChI=1S/C17H19F3NO3S/c1-10-6-14(24-25(22,23)17(18,19)20)7-11(2)15(10)16-12(3)8-21(5)9-13(16)4/h6-9H,1-5H3/q+1
InChIKeyPCBKYTDNLNNUHX-UHFFFAOYSA-N
XLogP3.64
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(4-bromo-3,5-dimethylphenyl) trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161390368
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
(1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate
CID 23532596
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
(3-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 122476307
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate (CID 58731389) is [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1-c1c(C)c[n+](C)cc1C.
What is the InChIKey of [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is PCBKYTDNLNNUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3NO3S/c1-10-6-14(24-25(22,23)17(18,19)20)7-11(2)15(10)16-12(3)8-21(5)9-13(16)4/h6-9H,1-5H3/q+1.
What are the key properties of [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate?
[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 374.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58731389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).