[(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate

C24H46N6O3 — CID 3017855

IUPAC[(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCN(COC)c1nc(N)nc(N)n1
InChIInChI=1S/C24H46N6O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(31)33-20-30(19-32-2)24-28-22(25)27-23(26)29-24/h3-20H2,1-2H3,(H4,25,26,27,28,29)
InChIKeyGAWLTCRJXFGUKM-UHFFFAOYSA-N
MW466.67 g/mol
LogP5.21
Rot. Bonds21

About [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate

[(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate (PubChem CID 3017855) has the molecular formula C24H46N6O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate.

Molecular Properties

Compound Name[(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate
PubChem CID3017855
Molecular FormulaC24H46N6O3
Molecular Weight466.67 g/mol
Exact Mass466.36
IUPAC Name[(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCN(COC)c1nc(N)nc(N)n1
InChIInChI=1S/C24H46N6O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(31)33-20-30(19-32-2)24-28-22(25)27-23(26)29-24/h3-20H2,1-2H3,(H4,25,26,27,28,29)
InChIKeyGAWLTCRJXFGUKM-UHFFFAOYSA-N
XLogP5.21
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl octanoate
CID 14009347
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl undecanoate
CID 12327
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
heptyl 6-methoxyhexanoate
CID 134561585
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
tetracosyl tetracontanoate
CID 168953173

Frequently Asked Questions

What is the IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate?
The IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate (CID 3017855) is [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate.
What is the SMILES notation for [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate?
The canonical SMILES for [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCN(COC)c1nc(N)nc(N)n1.
What is the InChIKey of [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate?
The InChIKey is GAWLTCRJXFGUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N6O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(31)33-20-30(19-32-2)24-28-22(25)27-23(26)29-24/h3-20H2,1-2H3,(H4,25,26,27,28,29).
What are the key properties of [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate?
[(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate has a molecular weight of 466.67 g/mol, XLogP of 5.21, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate is sourced from PubChem (CID 3017855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).