2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid

C27H34N2O4S — CID 168759811

IUPAC2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2cc(O)ccc2S(=O)(=O)O)cc1
InChIInChI=1S/C27H34N2O4S/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(30)17-18-26(25)34(31,32)33/h9-19,27,30H,5-8H2,1-4H3,(H,31,32,33)
InChIKeyQCTRRKRWUOEXEM-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.51
Rot. Bonds10

About 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid

2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid (PubChem CID 168759811) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
PubChem CID168759811
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2cc(O)ccc2S(=O)(=O)O)cc1
InChIInChI=1S/C27H34N2O4S/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(30)17-18-26(25)34(31,32)33/h9-19,27,30H,5-8H2,1-4H3,(H,31,32,33)
InChIKeyQCTRRKRWUOEXEM-UHFFFAOYSA-N
XLogP5.51
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
CID 57413636
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
2-[[2-(diethylamino)-5-methylphenyl]-[4-(diethylamino)phenyl]methyl]-N,N-diethyl-4-methylaniline
CID 69278893
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424
2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid
CID 126765508
4-(difluoromethyl)-N,N-diethylaniline
CID 154791327
2-(1,1-dihydroxypropyl)-4-hydroxybenzenesulfonic acid
CID 88790341
6-[2-(diethylamino)-5-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methyl]-4-methylphenyl]naphthalene-1-sulfonic acid
CID 144754054
5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid
CID 126748920
4-[bis[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-propan-2-yloxyaniline
CID 139618074
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid?
The IUPAC name of 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid (CID 168759811) is 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid is CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2cc(O)ccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid?
The InChIKey is QCTRRKRWUOEXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(30)17-18-26(25)34(31,32)33/h9-19,27,30H,5-8H2,1-4H3,(H,31,32,33).
What are the key properties of 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid?
2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid has a molecular weight of 482.65 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 168759811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).