2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate

C21H36F3NO3S — CID 122181612

IUPAC2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCc1cccc(CCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H36N.CHF3O3S/c1-4-6-8-10-12-15-19-17-14-18-20(21(19)3)16-13-11-9-7-5-2;2-1(3,4)8(5,6)7/h14,17-18H,4-13,15-16H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyKMPCZLNFQMLYBG-UHFFFAOYSA-M
MW439.58 g/mol
LogP5.59
Rot. Bonds12

About 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate

2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 122181612) has the molecular formula C21H36F3NO3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID122181612
Molecular FormulaC21H36F3NO3S
Molecular Weight439.58 g/mol
Exact Mass439.24
IUPAC Name2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCc1cccc(CCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H36N.CHF3O3S/c1-4-6-8-10-12-15-19-17-14-18-20(21(19)3)16-13-11-9-7-5-2;2-1(3,4)8(5,6)7/h14,17-18H,4-13,15-16H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyKMPCZLNFQMLYBG-UHFFFAOYSA-M
XLogP5.59
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate (CID 122181612) is 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate is CCCCCCCc1cccc(CCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is KMPCZLNFQMLYBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36N.CHF3O3S/c1-4-6-8-10-12-15-19-17-14-18-20(21(19)3)16-13-11-9-7-5-2;2-1(3,4)8(5,6)7/h14,17-18H,4-13,15-16H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate?
2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 439.58 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diheptyl-1-methylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 122181612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).