1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane

C17H38N6 — CID 12985241

IUPAC1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane
SMILESC(CCN1CCNCCNCC1)CCN1CCNCCNCC1
InChIInChI=1S/C17H38N6/c1(2-12-22-14-8-18-4-5-19-9-15-22)3-13-23-16-10-20-6-7-21-11-17-23/h18-21H,1-17H2
InChIKeyMABPFOVADXJBEY-UHFFFAOYSA-N
MW326.53 g/mol
LogP-0.85
Rot. Bonds6

About 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane

1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane (PubChem CID 12985241) has the molecular formula C17H38N6 and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane.

Molecular Properties

Compound Name1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane
PubChem CID12985241
Molecular FormulaC17H38N6
Molecular Weight326.53 g/mol
Exact Mass326.32
IUPAC Name1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane
SMILESC(CCN1CCNCCNCC1)CCN1CCNCCNCC1
InChIInChI=1S/C17H38N6/c1(2-12-22-14-8-18-4-5-19-9-15-22)3-13-23-16-10-20-6-7-21-11-17-23/h18-21H,1-17H2
InChIKeyMABPFOVADXJBEY-UHFFFAOYSA-N
XLogP-0.85
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane?
The IUPAC name of 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane (CID 12985241) is 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane.
What is the SMILES notation for 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane?
The canonical SMILES for 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane is C(CCN1CCNCCNCC1)CCN1CCNCCNCC1.
What is the InChIKey of 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane?
The InChIKey is MABPFOVADXJBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N6/c1(2-12-22-14-8-18-4-5-19-9-15-22)3-13-23-16-10-20-6-7-21-11-17-23/h18-21H,1-17H2.
What are the key properties of 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane?
1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane has a molecular weight of 326.53 g/mol, XLogP of -0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,4,7-triazonan-1-yl)pentyl]-1,4,7-triazonane is sourced from PubChem (CID 12985241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).