decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate

C29H48NO2+ — CID 6446359

About decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate

decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate (PubChem CID 6446359) has the molecular formula C29H48NO2+ and a molecular weight of 442.71 g/mol. Its IUPAC name is decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
• PubChem CID: 6446359
• Molecular Formula: C29H48NO2+
• Molecular Weight: 442.71 g/mol
• Exact Mass: 442.37
• IUPAC Name: decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
• SMILES: CCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(C)cc2)CCCCC1
• InChI: InChI=1S/C29H48NO2/c1-4-5-6-7-8-9-10-14-23-32-29(31)25-30(20-12-11-13-21-30)22-19-27(3)24-28-17-15-26(2)16-18-28/h15-19H,4-14,20-25H2,1-3H3/q+1/b27-19+
• InChIKey: GEBQBMJWSVIEPC-ZXVVBBHZSA-N
• XLogP: 7.17
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.71
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate?

The IUPAC name of decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate (CID 6446359) is decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate.

What is the SMILES notation for decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate?

The canonical SMILES for decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate is CCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(C)cc2)CCCCC1.

What is the InChIKey of decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate?

The InChIKey is GEBQBMJWSVIEPC-ZXVVBBHZSA-N. The full InChI is InChI=1S/C29H48NO2/c1-4-5-6-7-8-9-10-14-23-32-29(31)25-30(20-12-11-13-21-30)22-19-27(3)24-28-17-15-26(2)16-18-28/h15-19H,4-14,20-25H2,1-3H3/q+1/b27-19+.

What are the key properties of decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate?

decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate has a molecular weight of 442.71 g/mol, XLogP of 7.17, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 6446359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).