decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate

C28H45ClNO3+ — CID 6912225

About decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate

decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate (PubChem CID 6912225) has the molecular formula C28H45ClNO3+ and a molecular weight of 479.13 g/mol. Its IUPAC name is decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
• PubChem CID: 6912225
• Molecular Formula: C28H45ClNO3+
• Molecular Weight: 479.13 g/mol
• Exact Mass: 478.31
• IUPAC Name: decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
• SMILES: CCCCCCCCCCOC(=O)C[N+]1(C/C=C(\Cl)Cc2ccc(OC)cc2)CCCCC1
• InChI: InChI=1S/C28H45ClNO3/c1-3-4-5-6-7-8-9-13-22-33-28(31)24-30(19-11-10-12-20-30)21-18-26(29)23-25-14-16-27(32-2)17-15-25/h14-18H,3-13,19-24H2,1-2H3/q+1/b26-18-
• InChIKey: XDAASMVHGXVHHJ-ITYLOYPMSA-N
• XLogP: 7.05
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.13
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate?

The IUPAC name of decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate (CID 6912225) is decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate.

What is the SMILES notation for decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate?

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

What is the InChIKey of decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate?

The InChIKey is XDAASMVHGXVHHJ-ITYLOYPMSA-N. The full InChI is InChI=1S/C28H45ClNO3/c1-3-4-5-6-7-8-9-13-22-33-28(31)24-30(19-11-10-12-20-30)21-18-26(29)23-25-14-16-27(32-2)17-15-25/h14-18H,3-13,19-24H2,1-2H3/q+1/b26-18-.

What are the key properties of decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate?

decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate has a molecular weight of 479.13 g/mol, XLogP of 7.05, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 6912225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).