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

C17H31ClN4O3 — CID 22590417

IUPAC4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
SMILESCCCOc1nc(OCCC)nc([N+]2(CC(C)C)CCOCC2)n1.[Cl-]
InChIInChI=1S/C17H31N4O3.ClH/c1-5-9-23-16-18-15(19-17(20-16)24-10-6-2)21(13-14(3)4)7-11-22-12-8-21;/h14H,5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyRGIBQKZTSMMVOC-UHFFFAOYSA-M
MW374.91 g/mol
LogP-0.55
Rot. Bonds9

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

4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride (PubChem CID 22590417) has the molecular formula C17H31ClN4O3 and a molecular weight of 374.91 g/mol. Its IUPAC name is 4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride.

Molecular Properties

Compound Name4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
PubChem CID22590417
Molecular FormulaC17H31ClN4O3
Molecular Weight374.91 g/mol
Exact Mass374.21
IUPAC Name4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
SMILESCCCOc1nc(OCCC)nc([N+]2(CC(C)C)CCOCC2)n1.[Cl-]
InChIInChI=1S/C17H31N4O3.ClH/c1-5-9-23-16-18-15(19-17(20-16)24-10-6-2)21(13-14(3)4)7-11-22-12-8-21;/h14H,5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyRGIBQKZTSMMVOC-UHFFFAOYSA-M
XLogP-0.55
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 5-0.55
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-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The IUPAC name of 4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride (CID 22590417) is 4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride.
What is the SMILES notation for 4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The canonical SMILES for 4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride is CCCOc1nc(OCCC)nc([N+]2(CC(C)C)CCOCC2)n1.[Cl-].
What is the InChIKey of 4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The InChIKey is RGIBQKZTSMMVOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H31N4O3.ClH/c1-5-9-23-16-18-15(19-17(20-16)24-10-6-2)21(13-14(3)4)7-11-22-12-8-21;/h14H,5-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride has a molecular weight of 374.91 g/mol, XLogP of -0.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dipropoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride is sourced from PubChem (CID 22590417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).