1-octadec-1-ynyl-2H-pyridine

C23H39N — CID 4519321

IUPAC1-octadec-1-ynyl-2H-pyridine
SMILESCCCCCCCCCCCCCCCCC#CN1C=CC=CC1
InChIInChI=1S/C23H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22H,2-16,23H2,1H3
InChIKeyJTQMNFHUDPDDQT-UHFFFAOYSA-N
MW329.57 g/mol
LogP7.20
Rot. Bonds14

About 1-octadec-1-ynyl-2H-pyridine

1-octadec-1-ynyl-2H-pyridine (PubChem CID 4519321) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is 1-octadec-1-ynyl-2H-pyridine.

Molecular Properties

Compound Name1-octadec-1-ynyl-2H-pyridine
PubChem CID4519321
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name1-octadec-1-ynyl-2H-pyridine
SMILESCCCCCCCCCCCCCCCCC#CN1C=CC=CC1
InChIInChI=1S/C23H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22H,2-16,23H2,1H3
InChIKeyJTQMNFHUDPDDQT-UHFFFAOYSA-N
XLogP7.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-octadec-1-ynylpyrrole
CID 10852851
1-octyl-2H-pyridine;hydrochloride
CID 69369892
3,3-dimethyl-1-oct-1-ynylazetidine
CID 134922798
1-hexyl-2H-pyridine;hydrochloride
CID 141192021
henicos-8-yne
CID 22224321
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
CID 175065585
CID 175065585
dodec-4-yn-1-amine
CID 15707491
octadec-5-yn-1-amine
CID 87547791
tridec-6-yn-1-amine
CID 15707496
aluminum;1-butyl-2H-pyridine;trichloride
CID 175194807

Frequently Asked Questions

What is the IUPAC name of 1-octadec-1-ynyl-2H-pyridine?
The IUPAC name of 1-octadec-1-ynyl-2H-pyridine (CID 4519321) is 1-octadec-1-ynyl-2H-pyridine.
What is the SMILES notation for 1-octadec-1-ynyl-2H-pyridine?
The canonical SMILES for 1-octadec-1-ynyl-2H-pyridine is CCCCCCCCCCCCCCCCC#CN1C=CC=CC1.
What is the InChIKey of 1-octadec-1-ynyl-2H-pyridine?
The InChIKey is JTQMNFHUDPDDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22H,2-16,23H2,1H3.
What are the key properties of 1-octadec-1-ynyl-2H-pyridine?
1-octadec-1-ynyl-2H-pyridine has a molecular weight of 329.57 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-1-ynyl-2H-pyridine is sourced from PubChem (CID 4519321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).