[(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate

C15H31F3N2O3S — CID 139194513

IUPAC[(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate
SMILESCCCCN(CCCC)[C@@H]1CCCC[C@H]1[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H30N2.CHF3O3S/c1-3-5-11-16(12-6-4-2)14-10-8-7-9-13(14)15;2-1(3,4)8(5,6)7/h13-14H,3-12,15H2,1-2H3;(H,5,6,7)/t13-,14-;/m1./s1
InChIKeyHZRXXRXDXDWUDY-DTPOWOMPSA-N
MW376.49 g/mol
LogP2.49
Rot. Bonds7

About [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate

[(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate (PubChem CID 139194513) has the molecular formula C15H31F3N2O3S and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate
PubChem CID139194513
Molecular FormulaC15H31F3N2O3S
Molecular Weight376.49 g/mol
Exact Mass376.20
IUPAC Name[(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate
SMILESCCCCN(CCCC)[C@@H]1CCCC[C@H]1[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H30N2.CHF3O3S/c1-3-5-11-16(12-6-4-2)14-10-8-7-9-13(14)15;2-1(3,4)8(5,6)7/h13-14H,3-12,15H2,1-2H3;(H,5,6,7)/t13-,14-;/m1./s1
InChIKeyHZRXXRXDXDWUDY-DTPOWOMPSA-N
XLogP2.49
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate?
The IUPAC name of [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate (CID 139194513) is [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate.
What is the SMILES notation for [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate?
The canonical SMILES for [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate is CCCCN(CCCC)[C@@H]1CCCC[C@H]1[NH3+].O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate?
The InChIKey is HZRXXRXDXDWUDY-DTPOWOMPSA-N. The full InChI is InChI=1S/C14H30N2.CHF3O3S/c1-3-5-11-16(12-6-4-2)14-10-8-7-9-13(14)15;2-1(3,4)8(5,6)7/h13-14H,3-12,15H2,1-2H3;(H,5,6,7)/t13-,14-;/m1./s1.
What are the key properties of [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate?
[(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate has a molecular weight of 376.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(dibutylamino)cyclohexyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 139194513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).