(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium

C17H31N4O4+ — CID 58898168

IUPAC(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium
SMILESCCCCCCCCOC(=O)C[N+](C)(C)c1nc(OC)nc(OC)n1
InChIInChI=1S/C17H31N4O4/c1-6-7-8-9-10-11-12-25-14(22)13-21(2,3)15-18-16(23-4)20-17(19-15)24-5/h6-13H2,1-5H3/q+1
InChIKeyDZMOWPWVWNYKHY-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.36
Rot. Bonds12

About (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium

(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium (PubChem CID 58898168) has the molecular formula C17H31N4O4+ and a molecular weight of 355.46 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Name(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium
PubChem CID58898168
Molecular FormulaC17H31N4O4+
Molecular Weight355.46 g/mol
Exact Mass355.23
IUPAC Name(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium
SMILESCCCCCCCCOC(=O)C[N+](C)(C)c1nc(OC)nc(OC)n1
InChIInChI=1S/C17H31N4O4/c1-6-7-8-9-10-11-12-25-14(22)13-21(2,3)15-18-16(23-4)20-17(19-15)24-5/h6-13H2,1-5H3/q+1
InChIKeyDZMOWPWVWNYKHY-UHFFFAOYSA-N
XLogP2.36
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium?
The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium (CID 58898168) is (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium.
What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium?
The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium is CCCCCCCCOC(=O)C[N+](C)(C)c1nc(OC)nc(OC)n1.
What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium?
The InChIKey is DZMOWPWVWNYKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N4O4/c1-6-7-8-9-10-11-12-25-14(22)13-21(2,3)15-18-16(23-4)20-17(19-15)24-5/h6-13H2,1-5H3/q+1.
What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium?
(4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium has a molecular weight of 355.46 g/mol, XLogP of 2.36, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(2-octoxy-2-oxoethyl)azanium is sourced from PubChem (CID 58898168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).