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

C33H66N6O6 — CID 13160132

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOCN(COCCCC)c1nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C33H66N6O6/c1-7-13-19-40-25-37(26-41-20-14-8-2)31-34-32(38(27-42-21-15-9-3)28-43-22-16-10-4)36-33(35-31)39(29-44-23-17-11-5)30-45-24-18-12-6/h7-30H2,1-6H3
InChIKeyHULXHFBCDAMNOZ-UHFFFAOYSA-N
MW642.93 g/mol
LogP6.94
Rot. Bonds33

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

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 13160132) has the molecular formula C33H66N6O6 and a molecular weight of 642.93 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID13160132
Molecular FormulaC33H66N6O6
Molecular Weight642.93 g/mol
Exact Mass642.50
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOCN(COCCCC)c1nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C33H66N6O6/c1-7-13-19-40-25-37(26-41-20-14-8-2)31-34-32(38(27-42-21-15-9-3)28-43-22-16-10-4)36-33(35-31)39(29-44-23-17-11-5)30-45-24-18-12-6/h7-30H2,1-6H3
InChIKeyHULXHFBCDAMNOZ-UHFFFAOYSA-N
XLogP6.94
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 56.94
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(butoxymethyl)-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
s-Triazine-1,3,5-triamine, hexakis(isopentyloxymethyl)-
CID 3057111
1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris(methoxymethyl)-N,N',N''-tris[(octadecyloxy)methyl]-
CID 106496
N,N,N',N',N''-pentakis(methoxymethyl)-N''-[(octadecyloxy)methyl]-1,3,5-triazine-2,4,6-triamine
CID 118650
N~2~,N~4~,N~6~-Tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 20822524
2,4,6-Tripentoxy-1,3,5-triazine
CID 66835417
Methanol, (4,6-bis(bis(butoxymethyl)amino)-s-triazin-2-ylimino)di-
CID 3057352
4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 21118155
3-[[[4,6-Bis[bis(2-cyanoethoxymethyl)amino]-1,3,5-triazin-2-yl]-(2-cyanoethoxymethyl)amino]methoxy]propanenitrile
CID 435388
[[4,6-Bis[ethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(ethoxymethyl)amino]methanol
CID 15835046
[[4,6-Bis[hydroxymethyl(propoxymethyl)amino]-1,3,5-triazin-2-yl]-(propoxymethyl)amino]methanol
CID 15835047

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-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(butoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 13160132) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-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(butoxymethyl)-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(butoxymethyl)-1,3,5-triazine-2,4,6-triamine is CCCCOCN(COCCCC)c1nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is HULXHFBCDAMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N6O6/c1-7-13-19-40-25-37(26-41-20-14-8-2)31-34-32(38(27-42-21-15-9-3)28-43-22-16-10-4)36-33(35-31)39(29-44-23-17-11-5)30-45-24-18-12-6/h7-30H2,1-6H3.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 642.93 g/mol, XLogP of 6.94, 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(butoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 13160132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).