4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium

C20H21N4O3+ — CID 18420002

IUPAC4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium
SMILESC[N+]1(c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)CCOCC1
InChIInChI=1S/C20H21N4O3/c1-24(12-14-25-15-13-24)18-21-19(26-16-8-4-2-5-9-16)23-20(22-18)27-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3/q+1
InChIKeyRRFUPVWZACSYBQ-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.42
Rot. Bonds5

About 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium

4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium (PubChem CID 18420002) has the molecular formula C20H21N4O3+ and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium.

Molecular Properties

Compound Name4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium
PubChem CID18420002
Molecular FormulaC20H21N4O3+
Molecular Weight365.41 g/mol
Exact Mass365.16
IUPAC Name4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium
SMILESC[N+]1(c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)CCOCC1
InChIInChI=1S/C20H21N4O3/c1-24(12-14-25-15-13-24)18-21-19(26-16-8-4-2-5-9-16)23-20(22-18)27-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3/q+1
InChIKeyRRFUPVWZACSYBQ-UHFFFAOYSA-N
XLogP3.42
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium?
The IUPAC name of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium (CID 18420002) is 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium.
What is the SMILES notation for 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium?
The canonical SMILES for 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium is C[N+]1(c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)CCOCC1.
What is the InChIKey of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium?
The InChIKey is RRFUPVWZACSYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N4O3/c1-24(12-14-25-15-13-24)18-21-19(26-16-8-4-2-5-9-16)23-20(22-18)27-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3/q+1.
What are the key properties of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium?
4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium has a molecular weight of 365.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium is sourced from PubChem (CID 18420002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).