[5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride

C28H42Cl2N2O2 — CID 19250

About [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride

[5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride (PubChem CID 19250) has the molecular formula C28H42Cl2N2O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride.

Molecular Properties

• Compound Name: [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride
• PubChem CID: 19250
• Molecular Formula: C28H42Cl2N2O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 508.26
• IUPAC Name: [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride
• SMILES: C=CCc1cc(-c2cc(CC=C)c(O)c(C[NH+](CC)CC)c2)cc(C[NH+](CC)CC)c1O.[Cl-].[Cl-]
• InChI: InChI=1S/C28H40N2O2.2ClH/c1-7-13-21-15-23(17-25(27(21)31)19-29(9-3)10-4)24-16-22(14-8-2)28(32)26(18-24)20-30(11-5)12-6;;/h7-8,15-18,31-32H,1-2,9-14,19-20H2,3-6H3;2*1H
• InChIKey: SLKLQAMVBKKGMQ-UHFFFAOYSA-N
• XLogP: -2.92
• TPSA: 49.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride?

The IUPAC name of [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride (CID 19250) is [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride.

What is the SMILES notation for [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride?

The canonical SMILES for [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride is C=CCc1cc(-c2cc(CC=C)c(O)c(C[NH+](CC)CC)c2)cc(C[NH+](CC)CC)c1O.[Cl-].[Cl-].

What is the InChIKey of [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride?

The InChIKey is SLKLQAMVBKKGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2.2ClH/c1-7-13-21-15-23(17-25(27(21)31)19-29(9-3)10-4)24-16-22(14-8-2)28(32)26(18-24)20-30(11-5)12-6;;/h7-8,15-18,31-32H,1-2,9-14,19-20H2,3-6H3;2*1H.

What are the key properties of [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride?

[5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride has a molecular weight of 509.56 g/mol, XLogP of -2.92, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[(diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride is sourced from PubChem (CID 19250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).