4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol

C48H80N6O3 — CID 71046573

IUPAC4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol
SMILESCCN(C)Cc1cc(C(C)(c2cc(CN(C)CC)c(O)c(CN(CC)CC)c2)c2cc(CN(CC)CC)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O
InChIInChI=1S/C48H80N6O3/c1-14-49(12)30-36-24-42(26-38(45(36)55)32-51(16-3)17-4)48(11,43-25-37(31-50(13)15-2)46(56)39(27-43)33-52(18-5)19-6)44-28-40(34-53(20-7)21-8)47(57)41(29-44)35-54(22-9)23-10/h24-29,55-57H,14-23,30-35H2,1-13H3
InChIKeyYVXBCOGMBOMMMN-UHFFFAOYSA-N
MW789.21 g/mol
LogP8.43
Rot. Bonds25

About 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol

4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol (PubChem CID 71046573) has the molecular formula C48H80N6O3 and a molecular weight of 789.21 g/mol. Its IUPAC name is 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol
PubChem CID71046573
Molecular FormulaC48H80N6O3
Molecular Weight789.21 g/mol
Exact Mass788.63
IUPAC Name4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol
SMILESCCN(C)Cc1cc(C(C)(c2cc(CN(C)CC)c(O)c(CN(CC)CC)c2)c2cc(CN(CC)CC)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O
InChIInChI=1S/C48H80N6O3/c1-14-49(12)30-36-24-42(26-38(45(36)55)32-51(16-3)17-4)48(11,43-25-37(31-50(13)15-2)46(56)39(27-43)33-52(18-5)19-6)44-28-40(34-53(20-7)21-8)47(57)41(29-44)35-54(22-9)23-10/h24-29,55-57H,14-23,30-35H2,1-13H3
InChIKeyYVXBCOGMBOMMMN-UHFFFAOYSA-N
XLogP8.43
TPSA80.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.21
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Phenol, 4-[(dimethylamino)methyl]-2,6-bis(1,1-dimethylethyl)-
CID 66609
Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate
CID 93115
Bialamicol
CID 10304
Biallylamicol dihydrochlorde
CID 23616896
4,4'-(1-Methylethylidene)bis(2,6-bis((dimethylamino)methyl)phenol
CID 167520
2-(1-Azepanylmethyl)-4-{1-[3-(1-azepanylmethyl)-4-hydroxyphenyl]-1-methylethyl}phenol
CID 44460434
1-{[Benzyl(methyl)amino]methyl}-2-naphthol
CID 577695
GNF-Pf-5310
CID 241056
4-[[Bis(2-hydroxyethyl)amino]methyl]-2,6-ditert-butylphenol
CID 612906
2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol
CID 5473838
4-Tert-butyl-2,6-bis((dimethylamino)methyl)phenol
CID 223214
2,6-Bis((bis(2-hydroxyethyl)amino)methyl)-4-nonylphenol
CID 88354

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol?
The IUPAC name of 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol (CID 71046573) is 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol.
What is the SMILES notation for 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol?
The canonical SMILES for 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol is CCN(C)Cc1cc(C(C)(c2cc(CN(C)CC)c(O)c(CN(CC)CC)c2)c2cc(CN(CC)CC)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O.
What is the InChIKey of 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol?
The InChIKey is YVXBCOGMBOMMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N6O3/c1-14-49(12)30-36-24-42(26-38(45(36)55)32-51(16-3)17-4)48(11,43-25-37(31-50(13)15-2)46(56)39(27-43)33-52(18-5)19-6)44-28-40(34-53(20-7)21-8)47(57)41(29-44)35-54(22-9)23-10/h24-29,55-57H,14-23,30-35H2,1-13H3.
What are the key properties of 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol?
4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol has a molecular weight of 789.21 g/mol, XLogP of 8.43, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol is sourced from PubChem (CID 71046573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).