ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine

C26H43N3 — CID 143617066

About ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine

ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine (PubChem CID 143617066) has the molecular formula C26H43N3 and a molecular weight of 397.65 g/mol. Its IUPAC name is ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine.

Molecular Properties

• Compound Name: ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine
• PubChem CID: 143617066
• Molecular Formula: C26H43N3
• Molecular Weight: 397.65 g/mol
• Exact Mass: 397.35
• IUPAC Name: ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine
• SMILES: C=Cc1nc(CN2CCC(C(/C=C\C)=C/C=C\C)CC2)[nH]c1/C=C\C.CC.CC
• InChI: InChI=1S/C22H31N3.2C2H6/c1-5-9-12-18(10-6-2)19-13-15-25(16-14-19)17-22-23-20(8-4)21(24-22)11-7-3;2*1-2/h5-12,19H,4,13-17H2,1-3H3,(H,23,24);2*1-2H3/b9-5-,10-6-,11-7-,18-12+
• InChIKey: OXDNVSABOUPFNY-DIQOEONWSA-N
• XLogP: 7.43
• TPSA: 31.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.65
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine?

The IUPAC name of ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine (CID 143617066) is ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine.

What is the SMILES notation for ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine?

The canonical SMILES for ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine is C=Cc1nc(CN2CCC(C(/C=C\C)=C/C=C\C)CC2)[nH]c1/C=C\C.CC.CC.

What is the InChIKey of ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine?

The InChIKey is OXDNVSABOUPFNY-DIQOEONWSA-N. The full InChI is InChI=1S/C22H31N3.2C2H6/c1-5-9-12-18(10-6-2)19-13-15-25(16-14-19)17-22-23-20(8-4)21(24-22)11-7-3;2*1-2/h5-12,19H,4,13-17H2,1-3H3,(H,23,24);2*1-2H3/b9-5-,10-6-,11-7-,18-12+;;.

What are the key properties of ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine?

ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine has a molecular weight of 397.65 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine is sourced from PubChem (CID 143617066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).