1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

C15H29F3N2O3S — CID 15252137

IUPAC1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESCCCCCCCC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H29N2.CHF3O3S/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16;2-1(3,4)8(5,6)7/h2-14H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeySCSMHFNFTCHSKF-UHFFFAOYSA-M
MW374.47 g/mol
LogP2.54
Rot. Bonds7

About 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (PubChem CID 15252137) has the molecular formula C15H29F3N2O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
PubChem CID15252137
Molecular FormulaC15H29F3N2O3S
Molecular Weight374.47 g/mol
Exact Mass374.19
IUPAC Name1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESCCCCCCCC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H29N2.CHF3O3S/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16;2-1(3,4)8(5,6)7/h2-14H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeySCSMHFNFTCHSKF-UHFFFAOYSA-M
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-Hexyl-1,4-diaza(2.2.2)bicyclooctanium bis(trifluoromethylsulfonyl)imide
CID 121235733
1-Fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 10530532
Bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 157243920
1-Dodecyl-1,4-diazabicyclo[2.2.2]octan-1-ium methanesulfonate
CID 71384365

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The IUPAC name of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (CID 15252137) is 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.
What is the SMILES notation for 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The canonical SMILES for 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is CCCCCCCC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The InChIKey is SCSMHFNFTCHSKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29N2.CHF3O3S/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16;2-1(3,4)8(5,6)7/h2-14H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate has a molecular weight of 374.47 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is sourced from PubChem (CID 15252137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).