6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine

C17H33N — CID 71089027

IUPAC6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine
SMILESCCCCCCCC1=C(C(C)CCC)CCCN1
InChIInChI=1S/C17H33N/c1-4-6-7-8-9-13-17-16(12-10-14-18-17)15(3)11-5-2/h15,18H,4-14H2,1-3H3
InChIKeyDYHBGVIPJRAOCW-UHFFFAOYSA-N
MW251.46 g/mol
LogP5.42
Rot. Bonds9

About 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine

6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine (PubChem CID 71089027) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine.

Molecular Properties

Compound Name6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine
PubChem CID71089027
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine
SMILESCCCCCCCC1=C(C(C)CCC)CCCN1
InChIInChI=1S/C17H33N/c1-4-6-7-8-9-13-17-16(12-10-14-18-17)15(3)11-5-2/h15,18H,4-14H2,1-3H3
InChIKeyDYHBGVIPJRAOCW-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine?
The IUPAC name of 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine (CID 71089027) is 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine.
What is the SMILES notation for 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine?
The canonical SMILES for 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine is CCCCCCCC1=C(C(C)CCC)CCCN1.
What is the InChIKey of 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine?
The InChIKey is DYHBGVIPJRAOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-4-6-7-8-9-13-17-16(12-10-14-18-17)15(3)11-5-2/h15,18H,4-14H2,1-3H3.
What are the key properties of 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine?
6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine has a molecular weight of 251.46 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-5-pentan-2-yl-1,2,3,4-tetrahydropyridine is sourced from PubChem (CID 71089027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).