1,4,7-tridodecyl-1,4,7-triazonane

C42H87N3 — CID 66887116

IUPAC1,4,7-tridodecyl-1,4,7-triazonane
SMILESCCCCCCCCCCCCN1CCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CC1
InChIInChI=1S/C42H87N3/c1-4-7-10-13-16-19-22-25-28-31-34-43-37-39-44(35-32-29-26-23-20-17-14-11-8-5-2)41-42-45(40-38-43)36-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3
InChIKeyYZRGNGGDINXPNW-UHFFFAOYSA-N
MW634.18 g/mol
LogP12.67
Rot. Bonds33

About 1,4,7-tridodecyl-1,4,7-triazonane

1,4,7-tridodecyl-1,4,7-triazonane (PubChem CID 66887116) has the molecular formula C42H87N3 and a molecular weight of 634.18 g/mol. Its IUPAC name is 1,4,7-tridodecyl-1,4,7-triazonane.

Molecular Properties

Compound Name1,4,7-tridodecyl-1,4,7-triazonane
PubChem CID66887116
Molecular FormulaC42H87N3
Molecular Weight634.18 g/mol
Exact Mass633.69
IUPAC Name1,4,7-tridodecyl-1,4,7-triazonane
SMILESCCCCCCCCCCCCN1CCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CC1
InChIInChI=1S/C42H87N3/c1-4-7-10-13-16-19-22-25-28-31-34-43-37-39-44(35-32-29-26-23-20-17-14-11-8-5-2)41-42-45(40-38-43)36-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3
InChIKeyYZRGNGGDINXPNW-UHFFFAOYSA-N
XLogP12.67
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-tridodecyl-1,4,7-triazonane?
The IUPAC name of 1,4,7-tridodecyl-1,4,7-triazonane (CID 66887116) is 1,4,7-tridodecyl-1,4,7-triazonane.
What is the SMILES notation for 1,4,7-tridodecyl-1,4,7-triazonane?
The canonical SMILES for 1,4,7-tridodecyl-1,4,7-triazonane is CCCCCCCCCCCCN1CCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CC1.
What is the InChIKey of 1,4,7-tridodecyl-1,4,7-triazonane?
The InChIKey is YZRGNGGDINXPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87N3/c1-4-7-10-13-16-19-22-25-28-31-34-43-37-39-44(35-32-29-26-23-20-17-14-11-8-5-2)41-42-45(40-38-43)36-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3.
What are the key properties of 1,4,7-tridodecyl-1,4,7-triazonane?
1,4,7-tridodecyl-1,4,7-triazonane has a molecular weight of 634.18 g/mol, XLogP of 12.67, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tridodecyl-1,4,7-triazonane is sourced from PubChem (CID 66887116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).