2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine

C39H78N6O6 — CID 3057111

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCOCN(COCCC(C)C)c1nc(N(COCCC(C)C)COCCC(C)C)nc(N(COCCC(C)C)COCCC(C)C)n1
InChIInChI=1S/C39H78N6O6/c1-31(2)13-19-46-25-43(26-47-20-14-32(3)4)37-40-38(44(27-48-21-15-33(5)6)28-49-22-16-34(7)8)42-39(41-37)45(29-50-23-17-35(9)10)30-51-24-18-36(11)12/h31-36H,13-30H2,1-12H3
InChIKeyLDJFRDXYWQVYEB-UHFFFAOYSA-N
MW727.09 g/mol
LogP8.41
Rot. Bonds33

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 3057111) has the molecular formula C39H78N6O6 and a molecular weight of 727.09 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID3057111
Molecular FormulaC39H78N6O6
Molecular Weight727.09 g/mol
Exact Mass726.60
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCOCN(COCCC(C)C)c1nc(N(COCCC(C)C)COCCC(C)C)nc(N(COCCC(C)C)COCCC(C)C)n1
InChIInChI=1S/C39H78N6O6/c1-31(2)13-19-46-25-43(26-47-20-14-32(3)4)37-40-38(44(27-48-21-15-33(5)6)28-49-22-16-34(7)8)42-39(41-37)45(29-50-23-17-35(9)10)30-51-24-18-36(11)12/h31-36H,13-30H2,1-12H3
InChIKeyLDJFRDXYWQVYEB-UHFFFAOYSA-N
XLogP8.41
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.09
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

N2,N2,N4,N4,N6,N6-Hexakis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 202358
s-Triazine-1,3,5-triamine, hexakis(isopropoxymethyl)-
CID 208792
2,4,6-Tris(3-methylbutoxy)-1,3,5-triazine
CID 231300
Methanol, (4,6-bis(bis(butoxymethyl)amino)-s-triazin-2-ylimino)di-
CID 3057352
N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-Hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 13160132
[[4,6-Bis[hydroxymethyl(propoxymethyl)amino]-1,3,5-triazin-2-yl]-(propoxymethyl)amino]methanol
CID 15835047
[[4,6-Bis[hydroxymethyl(2-methylpropoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-methylpropoxymethyl)amino]methanol
CID 15835049
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 18785361
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(propoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 20255910
2-N,2-N,4-N-tris(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 20291966
2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 20509508
[[4-[Bis(butoxymethyl)amino]-6-[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
CID 20510549

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 3057111) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine is CC(C)CCOCN(COCCC(C)C)c1nc(N(COCCC(C)C)COCCC(C)C)nc(N(COCCC(C)C)COCCC(C)C)n1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is LDJFRDXYWQVYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N6O6/c1-31(2)13-19-46-25-43(26-47-20-14-32(3)4)37-40-38(44(27-48-21-15-33(5)6)28-49-22-16-34(7)8)42-39(41-37)45(29-50-23-17-35(9)10)30-51-24-18-36(11)12/h31-36H,13-30H2,1-12H3.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 727.09 g/mol, XLogP of 8.41, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(3-methylbutoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3057111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).