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'}

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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).