2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride

C28H44Cl4N2O2 — CID 23616897

IUPAC2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride
SMILESC=CCc1cc(-c2cc(CC=C)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H40N2O2.4ClH/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;4*1H
InChIKeyVLRDVFLBHYXFGP-UHFFFAOYSA-N
MW582.48 g/mol
LogP7.59
Rot. Bonds13

About 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride

2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride (PubChem CID 23616897) has the molecular formula C28H44Cl4N2O2 and a molecular weight of 582.48 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride.

Molecular Properties

Compound Name2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride
PubChem CID23616897
Molecular FormulaC28H44Cl4N2O2
Molecular Weight582.48 g/mol
Exact Mass580.22
IUPAC Name2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride
SMILESC=CCc1cc(-c2cc(CC=C)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H40N2O2.4ClH/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;4*1H
InChIKeyVLRDVFLBHYXFGP-UHFFFAOYSA-N
XLogP7.59
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride?
The IUPAC name of 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride (CID 23616897) is 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride.
What is the SMILES notation for 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride?
The canonical SMILES for 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride is C=CCc1cc(-c2cc(CC=C)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O.Cl.Cl.Cl.Cl.
What is the InChIKey of 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride?
The InChIKey is VLRDVFLBHYXFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2.4ClH/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;4*1H.
What are the key properties of 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride?
2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride has a molecular weight of 582.48 g/mol, XLogP of 7.59, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride is sourced from PubChem (CID 23616897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).