1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane

C27H36N6 — CID 71007206

IUPAC1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane
SMILESCc1cccc(CN2CCN(Cc3cccc(C)n3)CCN(Cc3cccc(C)n3)CC2)n1
InChIInChI=1S/C27H36N6/c1-22-7-4-10-25(28-22)19-31-13-15-32(20-26-11-5-8-23(2)29-26)17-18-33(16-14-31)21-27-12-6-9-24(3)30-27/h4-12H,13-21H2,1-3H3
InChIKeyKRQWXFPJJHSXIG-UHFFFAOYSA-N
MW444.63 g/mol
LogP3.62
Rot. Bonds6

About 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane

1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane (PubChem CID 71007206) has the molecular formula C27H36N6 and a molecular weight of 444.63 g/mol. Its IUPAC name is 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane.

Molecular Properties

Compound Name1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane
PubChem CID71007206
Molecular FormulaC27H36N6
Molecular Weight444.63 g/mol
Exact Mass444.30
IUPAC Name1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane
SMILESCc1cccc(CN2CCN(Cc3cccc(C)n3)CCN(Cc3cccc(C)n3)CC2)n1
InChIInChI=1S/C27H36N6/c1-22-7-4-10-25(28-22)19-31-13-15-32(20-26-11-5-8-23(2)29-26)17-18-33(16-14-31)21-27-12-6-9-24(3)30-27/h4-12H,13-21H2,1-3H3
InChIKeyKRQWXFPJJHSXIG-UHFFFAOYSA-N
XLogP3.62
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane?
The IUPAC name of 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane (CID 71007206) is 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane.
What is the SMILES notation for 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane?
The canonical SMILES for 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane is Cc1cccc(CN2CCN(Cc3cccc(C)n3)CCN(Cc3cccc(C)n3)CC2)n1.
What is the InChIKey of 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane?
The InChIKey is KRQWXFPJJHSXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6/c1-22-7-4-10-25(28-22)19-31-13-15-32(20-26-11-5-8-23(2)29-26)17-18-33(16-14-31)21-27-12-6-9-24(3)30-27/h4-12H,13-21H2,1-3H3.
What are the key properties of 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane?
1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane has a molecular weight of 444.63 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris[(6-methyl-2-pyridinyl)methyl]-1,4,7-triazonane is sourced from PubChem (CID 71007206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).