4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride

C23H27ClN4O3 — CID 22590366

IUPAC4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
SMILESCC(C)C[N+]1(c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)CCOCC1.[Cl-]
InChIInChI=1S/C23H27N4O3.ClH/c1-18(2)17-27(13-15-28-16-14-27)21-24-22(29-19-9-5-3-6-10-19)26-23(25-21)30-20-11-7-4-8-12-20;/h3-12,18H,13-17H2,1-2H3;1H/q+1;/p-1
InChIKeyASKVJDTVDOTTMD-UHFFFAOYSA-M
MW442.95 g/mol
LogP1.45
Rot. Bonds7

About 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride

4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride (PubChem CID 22590366) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride.

Molecular Properties

Compound Name4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
PubChem CID22590366
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
SMILESCC(C)C[N+]1(c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)CCOCC1.[Cl-]
InChIInChI=1S/C23H27N4O3.ClH/c1-18(2)17-27(13-15-28-16-14-27)21-24-22(29-19-9-5-3-6-10-19)26-23(25-21)30-20-11-7-4-8-12-20;/h3-12,18H,13-17H2,1-2H3;1H/q+1;/p-1
InChIKeyASKVJDTVDOTTMD-UHFFFAOYSA-M
XLogP1.45
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 51.45
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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Related Compounds

[4-Chloro-6-(dimethylamino)-1,3,5-triazin-2-yl](2-phenoxyethyl)cyanamide
CID 614541
2-(4-Cyclohexylphenoxy)-4,6-dimorpholin-4-yl-1,3,5-triazine
CID 3236599
2-(4-Chlorophenoxy)-4,6-di(morpholin-4-yl)-1,3,5-triazine
CID 1086561
2-(4-Morpholinyl)-4,6-diphenoxy-1,3,5-triazine
CID 1240525
2,4-Di-4-morpholinyl-6-phenoxy-1,3,5-triazine
CID 970218
4-[(4,6-Di-4-morpholinyl-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 1086559
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
CID 694925
4-[4,6-Bis(4-chlorophenoxy)-1,3,5-triazin-2-yl]morpholine
CID 3237426
N-(4,6-Diphenoxy-1,3,5-triazin-2-YL)-N,N-diethylamine
CID 686437
N,N-Dimethyl-4,6-diphenoxy-1,3,5-triazin-2-amine
CID 12757361
2,4-Di-4-morpholinyl-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazine
CID 1263110
2-(2-Fluorophenoxy)-4,6-di(morpholin-4-yl)-1,3,5-triazine
CID 1504755

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The IUPAC name of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride (CID 22590366) is 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride.
What is the SMILES notation for 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The canonical SMILES for 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride is CC(C)C[N+]1(c2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)CCOCC1.[Cl-].
What is the InChIKey of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The InChIKey is ASKVJDTVDOTTMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N4O3.ClH/c1-18(2)17-27(13-15-28-16-14-27)21-24-22(29-19-9-5-3-6-10-19)26-23(25-21)30-20-11-7-4-8-12-20;/h3-12,18H,13-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
4-(4,6-diphenoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride has a molecular weight of 442.95 g/mol, XLogP of 1.45, 7 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-(2-methylpropyl)morpholin-4-ium chloride is sourced from PubChem (CID 22590366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).