1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine

C12H21N5 — CID 82365241

IUPAC1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESCCCCCCN1CCC=C(c2nn[nH]n2)C1
InChIInChI=1S/C12H21N5/c1-2-3-4-5-8-17-9-6-7-11(10-17)12-13-15-16-14-12/h7H,2-6,8-10H2,1H3,(H,13,14,15,16)
InChIKeyVWEAWTPTIYAVBY-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.87
Rot. Bonds6

About 1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine

1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine (PubChem CID 82365241) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
PubChem CID82365241
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESCCCCCCN1CCC=C(c2nn[nH]n2)C1
InChIInChI=1S/C12H21N5/c1-2-3-4-5-8-17-9-6-7-11(10-17)12-13-15-16-14-12/h7H,2-6,8-10H2,1H3,(H,13,14,15,16)
InChIKeyVWEAWTPTIYAVBY-UHFFFAOYSA-N
XLogP1.87
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.87
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-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine (CID 82365241) is 1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine is CCCCCCN1CCC=C(c2nn[nH]n2)C1.
What is the InChIKey of 1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The InChIKey is VWEAWTPTIYAVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-2-3-4-5-8-17-9-6-7-11(10-17)12-13-15-16-14-12/h7H,2-6,8-10H2,1H3,(H,13,14,15,16).
What are the key properties of 1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 235.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 82365241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).