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

C15H27ClN4O3 — CID 22590463

IUPAC4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
SMILESCCOc1nc(OCC)nc([N+]2(CC(C)C)CCOCC2)n1.[Cl-]
InChIInChI=1S/C15H27N4O3.ClH/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;1H/q+1;/p-1
InChIKeyKZWSXCVXGXPWJF-UHFFFAOYSA-M
MW346.86 g/mol
LogP-1.33
Rot. Bonds7

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

4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride (PubChem CID 22590463) has the molecular formula C15H27ClN4O3 and a molecular weight of 346.86 g/mol. Its IUPAC name is 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride.

Molecular Properties

Compound Name4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
PubChem CID22590463
Molecular FormulaC15H27ClN4O3
Molecular Weight346.86 g/mol
Exact Mass346.18
IUPAC Name4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
SMILESCCOc1nc(OCC)nc([N+]2(CC(C)C)CCOCC2)n1.[Cl-]
InChIInChI=1S/C15H27N4O3.ClH/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;1H/q+1;/p-1
InChIKeyKZWSXCVXGXPWJF-UHFFFAOYSA-M
XLogP-1.33
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 5-1.33
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 chloride?
The IUPAC name of 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride (CID 22590463) is 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride.
What is the SMILES notation for 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The canonical SMILES for 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride is CCOc1nc(OCC)nc([N+]2(CC(C)C)CCOCC2)n1.[Cl-].
What is the InChIKey of 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The InChIKey is KZWSXCVXGXPWJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27N4O3.ClH/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;1H/q+1;/p-1.
What are the key properties of 4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
4-(4,6-diethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride has a molecular weight of 346.86 g/mol, XLogP of -1.33, 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 chloride is sourced from PubChem (CID 22590463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).