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

C21H23N4O3+ — CID 18420018

IUPAC4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium
SMILESCC[N+]1(c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)CCOCC1
InChIInChI=1S/C21H23N4O3/c1-2-25(13-15-26-16-14-25)19-22-20(27-17-9-5-3-6-10-17)24-21(23-19)28-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3/q+1
InChIKeyMHNCNIMKEXTWQQ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.81
Rot. Bonds6

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

4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium (PubChem CID 18420018) has the molecular formula C21H23N4O3+ and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium.

Molecular Properties

Compound Name4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium
PubChem CID18420018
Molecular FormulaC21H23N4O3+
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium
SMILESCC[N+]1(c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)CCOCC1
InChIInChI=1S/C21H23N4O3/c1-2-25(13-15-26-16-14-25)19-22-20(27-17-9-5-3-6-10-17)24-21(23-19)28-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3/q+1
InChIKeyMHNCNIMKEXTWQQ-UHFFFAOYSA-N
XLogP3.81
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.81
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-ethylmorpholin-4-ium?
The IUPAC name of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium (CID 18420018) is 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium.
What is the SMILES notation for 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium?
The canonical SMILES for 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium is CC[N+]1(c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)CCOCC1.
What is the InChIKey of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium?
The InChIKey is MHNCNIMKEXTWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4O3/c1-2-25(13-15-26-16-14-25)19-22-20(27-17-9-5-3-6-10-17)24-21(23-19)28-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3/q+1.
What are the key properties of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium?
4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-ethylmorpholin-4-ium has a molecular weight of 379.44 g/mol, XLogP of 3.81, 6 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-ethylmorpholin-4-ium is sourced from PubChem (CID 18420018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).