1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine

C24H40N2 — CID 20514685

IUPAC1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine
SMILESCCCCCCCN1C=CC(C2=CCN(CCCCCCC)C=C2)=CC1
InChIInChI=1S/C24H40N2/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2/h13-16,19,21H,3-12,17-18,20,22H2,1-2H3
InChIKeyJURKXWOUTQISSV-UHFFFAOYSA-N
MW356.60 g/mol
LogP6.44
Rot. Bonds13

About 1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine

1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine (PubChem CID 20514685) has the molecular formula C24H40N2 and a molecular weight of 356.60 g/mol. Its IUPAC name is 1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine.

Molecular Properties

Compound Name1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine
PubChem CID20514685
Molecular FormulaC24H40N2
Molecular Weight356.60 g/mol
Exact Mass356.32
IUPAC Name1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine
SMILESCCCCCCCN1C=CC(C2=CCN(CCCCCCC)C=C2)=CC1
InChIInChI=1S/C24H40N2/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2/h13-16,19,21H,3-12,17-18,20,22H2,1-2H3
InChIKeyJURKXWOUTQISSV-UHFFFAOYSA-N
XLogP6.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine?
The IUPAC name of 1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine (CID 20514685) is 1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine.
What is the SMILES notation for 1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine?
The canonical SMILES for 1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine is CCCCCCCN1C=CC(C2=CCN(CCCCCCC)C=C2)=CC1.
What is the InChIKey of 1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine?
The InChIKey is JURKXWOUTQISSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2/h13-16,19,21H,3-12,17-18,20,22H2,1-2H3.
What are the key properties of 1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine?
1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine has a molecular weight of 356.60 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-(1-heptyl-2H-pyridin-4-yl)-2H-pyridine is sourced from PubChem (CID 20514685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).