2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine

C39H54N6O6 — CID 58418633

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESC=CC(C=C)OCN(COC(C=C)C=C)c1nc(N(COC(C=C)C=C)COC(C=C)C=C)nc(N(COC(C=C)C=C)COC(C=C)C=C)n1
InChIInChI=1S/C39H54N6O6/c1-13-31(14-2)46-25-43(26-47-32(15-3)16-4)37-40-38(44(27-48-33(17-5)18-6)28-49-34(19-7)20-8)42-39(41-37)45(29-50-35(21-9)22-10)30-51-36(23-11)24-12/h13-24,31-36H,1-12,25-30H2
InChIKeyOYDVZFUHYFYIJF-UHFFFAOYSA-N
MW702.90 g/mol
LogP6.58
Rot. Bonds33

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 58418633) has the molecular formula C39H54N6O6 and a molecular weight of 702.90 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID58418633
Molecular FormulaC39H54N6O6
Molecular Weight702.90 g/mol
Exact Mass702.41
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESC=CC(C=C)OCN(COC(C=C)C=C)c1nc(N(COC(C=C)C=C)COC(C=C)C=C)nc(N(COC(C=C)C=C)COC(C=C)C=C)n1
InChIInChI=1S/C39H54N6O6/c1-13-31(14-2)46-25-43(26-47-32(15-3)16-4)37-40-38(44(27-48-33(17-5)18-6)28-49-34(19-7)20-8)42-39(41-37)45(29-50-35(21-9)22-10)30-51-36(23-11)24-12/h13-24,31-36H,1-12,25-30H2
InChIKeyOYDVZFUHYFYIJF-UHFFFAOYSA-N
XLogP6.58
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Bis(pent-1-en-3-ylperoxy)-6-prop-2-enoxy-1,3,5-triazine
CID 20029047
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 54364643
6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 58418636
2,4,6-Tris(but-3-en-2-yloxy)-1,3,5-triazine
CID 69679622
2-N,2-N,4-N,4-N,6-N-pentakis(prop-2-enoxy)-6-N-(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 88619599
[[4-[Bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol
CID 123790808
6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 160705568

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-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(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 58418633) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-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(penta-1,4-dien-3-yloxymethyl)-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(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine is C=CC(C=C)OCN(COC(C=C)C=C)c1nc(N(COC(C=C)C=C)COC(C=C)C=C)nc(N(COC(C=C)C=C)COC(C=C)C=C)n1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is OYDVZFUHYFYIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O6/c1-13-31(14-2)46-25-43(26-47-32(15-3)16-4)37-40-38(44(27-48-33(17-5)18-6)28-49-34(19-7)20-8)42-39(41-37)45(29-50-35(21-9)22-10)30-51-36(23-11)24-12/h13-24,31-36H,1-12,25-30H2.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 702.90 g/mol, XLogP of 6.58, 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(penta-1,4-dien-3-yloxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58418633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).