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

C15H27N4O3+ — CID 22590464

IUPAC4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium
SMILESCCOc1nc(OCC)nc([N+]2(CC(C)C)CCOCC2)n1
InChIInChI=1S/C15H27N4O3/c1-5-21-14-16-13(17-15(18-14)22-6-2)19(11-12(3)4)7-9-20-10-8-19/h12H,5-11H2,1-4H3/q+1
InChIKeyBXVLCNSXPVYQMF-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.66
Rot. Bonds7

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

4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium (PubChem CID 22590464) has the molecular formula C15H27N4O3+ and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium.

Molecular Properties

Compound Name4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium
PubChem CID22590464
Molecular FormulaC15H27N4O3+
Molecular Weight311.41 g/mol
Exact Mass311.21
IUPAC Name4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium
SMILESCCOc1nc(OCC)nc([N+]2(CC(C)C)CCOCC2)n1
InChIInChI=1S/C15H27N4O3/c1-5-21-14-16-13(17-15(18-14)22-6-2)19(11-12(3)4)7-9-20-10-8-19/h12H,5-11H2,1-4H3/q+1
InChIKeyBXVLCNSXPVYQMF-UHFFFAOYSA-N
XLogP1.66
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.66
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-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium?
The IUPAC name of 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium (CID 22590464) is 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium.
What is the SMILES notation for 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium?
The canonical SMILES for 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium is CCOc1nc(OCC)nc([N+]2(CC(C)C)CCOCC2)n1.
What is the InChIKey of 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium?
The InChIKey is BXVLCNSXPVYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N4O3/c1-5-21-14-16-13(17-15(18-14)22-6-2)19(11-12(3)4)7-9-20-10-8-19/h12H,5-11H2,1-4H3/q+1.
What are the key properties of 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium?
4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium has a molecular weight of 311.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium is sourced from PubChem (CID 22590464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).