1-hexadecan-2-yl-2,5-dihydrotetrazole

C17H36N4 — CID 138558351

IUPAC1-hexadecan-2-yl-2,5-dihydrotetrazole
SMILESCCCCCCCCCCCCCCC(C)N1CN=NN1
InChIInChI=1S/C17H36N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)21-16-18-19-20-21/h17H,3-16H2,1-2H3,(H,18,20)
InChIKeyXJSNGGMGWBEZDR-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.61
Rot. Bonds14

About 1-hexadecan-2-yl-2,5-dihydrotetrazole

1-hexadecan-2-yl-2,5-dihydrotetrazole (PubChem CID 138558351) has the molecular formula C17H36N4 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-hexadecan-2-yl-2,5-dihydrotetrazole.

Molecular Properties

Compound Name1-hexadecan-2-yl-2,5-dihydrotetrazole
PubChem CID138558351
Molecular FormulaC17H36N4
Molecular Weight296.50 g/mol
Exact Mass296.29
IUPAC Name1-hexadecan-2-yl-2,5-dihydrotetrazole
SMILESCCCCCCCCCCCCCCC(C)N1CN=NN1
InChIInChI=1S/C17H36N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)21-16-18-19-20-21/h17H,3-16H2,1-2H3,(H,18,20)
InChIKeyXJSNGGMGWBEZDR-UHFFFAOYSA-N
XLogP5.61
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hexadecan-2-yl-2,5-dihydrotetrazole?
The IUPAC name of 1-hexadecan-2-yl-2,5-dihydrotetrazole (CID 138558351) is 1-hexadecan-2-yl-2,5-dihydrotetrazole.
What is the SMILES notation for 1-hexadecan-2-yl-2,5-dihydrotetrazole?
The canonical SMILES for 1-hexadecan-2-yl-2,5-dihydrotetrazole is CCCCCCCCCCCCCCC(C)N1CN=NN1.
What is the InChIKey of 1-hexadecan-2-yl-2,5-dihydrotetrazole?
The InChIKey is XJSNGGMGWBEZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)21-16-18-19-20-21/h17H,3-16H2,1-2H3,(H,18,20).
What are the key properties of 1-hexadecan-2-yl-2,5-dihydrotetrazole?
1-hexadecan-2-yl-2,5-dihydrotetrazole has a molecular weight of 296.50 g/mol, XLogP of 5.61, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecan-2-yl-2,5-dihydrotetrazole is sourced from PubChem (CID 138558351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).