(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate

C17H31F3N4O7S — CID 141470657

IUPAC(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCOOC[N+](C)(C)c1nc(OC)nc(OC)n1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H31N4O4.CHF3O3S/c1-6-7-8-9-10-11-12-23-24-13-20(2,3)14-17-15(21-4)19-16(18-14)22-5;2-1(3,4)8(5,6)7/h6-13H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyUBCOBZMFJUCDGA-UHFFFAOYSA-M
MW492.52 g/mol
LogP2.77
Rot. Bonds13

About (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate

(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate (PubChem CID 141470657) has the molecular formula C17H31F3N4O7S and a molecular weight of 492.52 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate
PubChem CID141470657
Molecular FormulaC17H31F3N4O7S
Molecular Weight492.52 g/mol
Exact Mass492.19
IUPAC Name(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCOOC[N+](C)(C)c1nc(OC)nc(OC)n1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H31N4O4.CHF3O3S/c1-6-7-8-9-10-11-12-23-24-13-20(2,3)14-17-15(21-4)19-16(18-14)22-5;2-1(3,4)8(5,6)7/h6-13H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyUBCOBZMFJUCDGA-UHFFFAOYSA-M
XLogP2.77
TPSA132.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate (CID 141470657) is (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate is CCCCCCCCOOC[N+](C)(C)c1nc(OC)nc(OC)n1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate?
The InChIKey is UBCOBZMFJUCDGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31N4O4.CHF3O3S/c1-6-7-8-9-10-11-12-23-24-13-20(2,3)14-17-15(21-4)19-16(18-14)22-5;2-1(3,4)8(5,6)7/h6-13H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate?
(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate has a molecular weight of 492.52 g/mol, XLogP of 2.77, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 141470657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).