(4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium

C21H39N4O4+ — CID 11192237

IUPAC(4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)c1nc(OC)nc(OC)n1
InChIInChI=1S/C21H39N4O4/c1-6-7-8-9-10-11-12-13-14-15-16-29-18(26)17-25(2,3)19-22-20(27-4)24-21(23-19)28-5/h6-17H2,1-5H3/q+1
InChIKeyFDCIEHKJBIDZBW-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.92
Rot. Bonds16

About (4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium

(4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium (PubChem CID 11192237) has the molecular formula C21H39N4O4+ and a molecular weight of 411.57 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium.

Molecular Properties

Compound Name(4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium
PubChem CID11192237
Molecular FormulaC21H39N4O4+
Molecular Weight411.57 g/mol
Exact Mass411.30
IUPAC Name(4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)c1nc(OC)nc(OC)n1
InChIInChI=1S/C21H39N4O4/c1-6-7-8-9-10-11-12-13-14-15-16-29-18(26)17-25(2,3)19-22-20(27-4)24-21(23-19)28-5/h6-17H2,1-5H3/q+1
InChIKeyFDCIEHKJBIDZBW-UHFFFAOYSA-N
XLogP3.92
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.92
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)-(2-dodecoxy-2-oxoethyl)-dimethylazanium?
The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium (CID 11192237) is (4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium.
What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium?
The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium is CCCCCCCCCCCCOC(=O)C[N+](C)(C)c1nc(OC)nc(OC)n1.
What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium?
The InChIKey is FDCIEHKJBIDZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N4O4/c1-6-7-8-9-10-11-12-13-14-15-16-29-18(26)17-25(2,3)19-22-20(27-4)24-21(23-19)28-5/h6-17H2,1-5H3/q+1.
What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium?
(4,6-dimethoxy-1,3,5-triazin-2-yl)-(2-dodecoxy-2-oxoethyl)-dimethylazanium has a molecular weight of 411.57 g/mol, XLogP of 3.92, 16 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)-(2-dodecoxy-2-oxoethyl)-dimethylazanium is sourced from PubChem (CID 11192237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).