(1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate

C9H18F3N2O3S+ — CID 91558948

IUPAC(1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCNC1
InChIInChI=1S/C9H18F3N2O3S/c1-2-3-6-14(7-4-5-13-8-14)17-18(15,16)9(10,11)12/h13H,2-8H2,1H3/q+1
InChIKeyPXHRVAOOQCZDAA-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.34
Rot. Bonds5

About (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate

(1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 91558948) has the molecular formula C9H18F3N2O3S+ and a molecular weight of 291.31 g/mol. Its IUPAC name is (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID91558948
Molecular FormulaC9H18F3N2O3S+
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name(1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCNC1
InChIInChI=1S/C9H18F3N2O3S/c1-2-3-6-14(7-4-5-13-8-14)17-18(15,16)9(10,11)12/h13H,2-8H2,1H3/q+1
InChIKeyPXHRVAOOQCZDAA-UHFFFAOYSA-N
XLogP1.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate (CID 91558948) is (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate is CCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCNC1.
What is the InChIKey of (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is PXHRVAOOQCZDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N2O3S/c1-2-3-6-14(7-4-5-13-8-14)17-18(15,16)9(10,11)12/h13H,2-8H2,1H3/q+1.
What are the key properties of (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate?
(1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 291.31 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-1,3-diazinan-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91558948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).