bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride

C28H32ClNO12 — CID 141424017

About bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride

bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride (PubChem CID 141424017) has the molecular formula C28H32ClNO12 and a molecular weight of 610.01 g/mol. Its IUPAC name is bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride.

Molecular Properties

• Compound Name: bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride
• PubChem CID: 141424017
• Molecular Formula: C28H32ClNO12
• Molecular Weight: 610.01 g/mol
• Exact Mass: 609.16
• IUPAC Name: bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride
• SMILES: COc1cc(/C=C/C(=O)OC(=O)C[N+](C)(C)CC(=O)OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O.[Cl-]
• InChI: InChI=1S/C28H31NO12.ClH/c1-29(2,15-25(32)40-23(30)9-7-17-11-19(36-3)27(34)20(12-17)37-4)16-26(33)41-24(31)10-8-18-13-21(38-5)28(35)22(14-18)39-6;/h7-14H,15-16H2,1-6H3,(H-,30,31,34,35);1H
• InChIKey: WNDUXVDQNSSDQC-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.01
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride?

The IUPAC name of bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride (CID 141424017) is bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride.

What is the SMILES notation for bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride?

The canonical SMILES for bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride is COc1cc(/C=C/C(=O)OC(=O)C[N+](C)(C)CC(=O)OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O.[Cl-].

What is the InChIKey of bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride?

The InChIKey is WNDUXVDQNSSDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO12.ClH/c1-29(2,15-25(32)40-23(30)9-7-17-11-19(36-3)27(34)20(12-17)37-4)16-26(33)41-24(31)10-8-18-13-21(38-5)28(35)22(14-18)39-6;/h7-14H,15-16H2,1-6H3,(H-,30,31,34,35);1H.

What are the key properties of bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride?

bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride has a molecular weight of 610.01 g/mol, XLogP of -0.92, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride is sourced from PubChem (CID 141424017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).