3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine

C32H48N2S — CID 70452301

IUPAC3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine
SMILESCCCCCCCC/C=C\Cc1cccnc1Sc1ncccc1C/C=C\CCCCCCCC
InChIInChI=1S/C32H48N2S/c1-3-5-7-9-11-13-15-17-19-23-29-25-21-27-33-31(29)35-32-30(26-22-28-34-32)24-20-18-16-14-12-10-8-6-4-2/h17-22,25-28H,3-16,23-24H2,1-2H3/b19-17-,20-18-
InChIKeyNTTADAHMYWFNST-CLFAGFIQSA-N
MW492.82 g/mol
LogP10.33
Rot. Bonds20

About 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine

3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine (PubChem CID 70452301) has the molecular formula C32H48N2S and a molecular weight of 492.82 g/mol. Its IUPAC name is 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine.

Molecular Properties

Compound Name3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine
PubChem CID70452301
Molecular FormulaC32H48N2S
Molecular Weight492.82 g/mol
Exact Mass492.35
IUPAC Name3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine
SMILESCCCCCCCC/C=C\Cc1cccnc1Sc1ncccc1C/C=C\CCCCCCCC
InChIInChI=1S/C32H48N2S/c1-3-5-7-9-11-13-15-17-19-23-29-25-21-27-33-31(29)35-32-30(26-22-28-34-32)24-20-18-16-14-12-10-8-6-4-2/h17-22,25-28H,3-16,23-24H2,1-2H3/b19-17-,20-18-
InChIKeyNTTADAHMYWFNST-CLFAGFIQSA-N
XLogP10.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-pentadec-2-enyl]naphthalene
CID 101307523
2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane
CID 101312734
2-[(E)-dodec-1-enyl]pyridine
CID 166438666
[3-[(Z)-non-3-enyl]-2-pyridinyl] hydrogen carbonate
CID 90424699
[(E)-oct-2-enyl]benzene
CID 13383320
2-dodecyl-3-ethylpyridine
CID 160514040
(E)-hexadec-6-ene
CID 5352260
nonacos-6-ene
CID 25200821
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
(Z)-tricos-11-ene
CID 5356790
triacont-12-ene
CID 54535715

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine?
The IUPAC name of 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine (CID 70452301) is 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine.
What is the SMILES notation for 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine?
The canonical SMILES for 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine is CCCCCCCC/C=C\Cc1cccnc1Sc1ncccc1C/C=C\CCCCCCCC.
What is the InChIKey of 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine?
The InChIKey is NTTADAHMYWFNST-CLFAGFIQSA-N. The full InChI is InChI=1S/C32H48N2S/c1-3-5-7-9-11-13-15-17-19-23-29-25-21-27-33-31(29)35-32-30(26-22-28-34-32)24-20-18-16-14-12-10-8-6-4-2/h17-22,25-28H,3-16,23-24H2,1-2H3/b19-17-,20-18-.
What are the key properties of 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine?
3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine has a molecular weight of 492.82 g/mol, XLogP of 10.33, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine is sourced from PubChem (CID 70452301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).