2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium

C46H41NO6 — CID 153401536

IUPAC2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium
SMILESCOc1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Cc1cc(Cc2ccc(O)cc2O)c([O-])c(Cc2ccc(O)cc2O)c1
InChIInChI=1S/C25H22NO.C21H20O5/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-12-6-15(8-13-2-4-17(22)10-19(13)24)21(26)16(7-12)9-14-3-5-18(23)11-20(14)25/h2-20H,1H3;2-7,10-11,22-26H,8-9H2,1H3/q+1;/p-1
InChIKeyWWLVIRCNMNLELF-UHFFFAOYSA-M
MW703.84 g/mol
LogP10.07
Rot. Bonds9

About 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium

2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium (PubChem CID 153401536) has the molecular formula C46H41NO6 and a molecular weight of 703.84 g/mol. Its IUPAC name is 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium.

Molecular Properties

Compound Name2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium
PubChem CID153401536
Molecular FormulaC46H41NO6
Molecular Weight703.84 g/mol
Exact Mass703.29
IUPAC Name2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium
SMILESCOc1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Cc1cc(Cc2ccc(O)cc2O)c([O-])c(Cc2ccc(O)cc2O)c1
InChIInChI=1S/C25H22NO.C21H20O5/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-12-6-15(8-13-2-4-17(22)10-19(13)24)21(26)16(7-12)9-14-3-5-18(23)11-20(14)25/h2-20H,1H3;2-7,10-11,22-26H,8-9H2,1H3/q+1;/p-1
InChIKeyWWLVIRCNMNLELF-UHFFFAOYSA-M
XLogP10.07
TPSA113.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 510.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium
CID 153401547
4-[[2-hydroxy-3-[(2-hydroxyphenyl)methyl]-5-methylphenyl]methyl]benzene-1,3-diol
CID 138718814
benzene-1,2-diol;4-methoxyphenol
CID 70292826
1-methoxy-4-methylbenzene;phenol
CID 167630836
5-methoxy-2-[(4-methoxyphenoxy)methyl]phenol
CID 117221300
5-methoxy-2-[(4-methylphenoxy)methyl]phenol
CID 117221283
[2-[(2-hydroxy-4-methoxyphenyl)methyl]-5-methoxyphenyl] methyl carbonate
CID 11782110
3-(2-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22680594
5-methoxy-2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 61262143
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
4-methoxyphenol;4-methylphenol
CID 158312507
2-(ethylaminomethyl)-5-methoxyphenol
CID 39257600

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium?
The IUPAC name of 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium (CID 153401536) is 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium.
What is the SMILES notation for 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium?
The canonical SMILES for 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium is COc1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Cc1cc(Cc2ccc(O)cc2O)c([O-])c(Cc2ccc(O)cc2O)c1.
What is the InChIKey of 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium?
The InChIKey is WWLVIRCNMNLELF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22NO.C21H20O5/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-12-6-15(8-13-2-4-17(22)10-19(13)24)21(26)16(7-12)9-14-3-5-18(23)11-20(14)25/h2-20H,1H3;2-7,10-11,22-26H,8-9H2,1H3/q+1;/p-1.
What are the key properties of 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium?
2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium has a molecular weight of 703.84 g/mol, XLogP of 10.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium is sourced from PubChem (CID 153401536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).