4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid

C23H26N2O6S2 — CID 21116424

IUPAC4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C23H26N2O6S2/c1-24(2)18-9-5-16(6-10-18)23(17-7-11-19(12-8-17)25(3)4)21-14-13-20(32(26,27)28)15-22(21)33(29,30)31/h5-15,23H,1-4H3,(H,26,27,28)(H,29,30,31)
InChIKeyHYFYBTZCIIRIAF-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.49
Rot. Bonds7

About 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid

4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid (PubChem CID 21116424) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
PubChem CID21116424
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Name4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C23H26N2O6S2/c1-24(2)18-9-5-16(6-10-18)23(17-7-11-19(12-8-17)25(3)4)21-14-13-20(32(26,27)28)15-22(21)33(29,30)31/h5-15,23H,1-4H3,(H,26,27,28)(H,29,30,31)
InChIKeyHYFYBTZCIIRIAF-UHFFFAOYSA-N
XLogP3.49
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
CID 173449408
5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid
CID 124635156
2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane
CID 143579320
disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
CID 57413636
4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid
CID 87765653
4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 126765558
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
CID 129024906
2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
CID 168759811
5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid
CID 154409585
5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
CID 167263436

Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid (CID 21116424) is 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid is CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid?
The InChIKey is HYFYBTZCIIRIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-24(2)18-9-5-16(6-10-18)23(17-7-11-19(12-8-17)25(3)4)21-14-13-20(32(26,27)28)15-22(21)33(29,30)31/h5-15,23H,1-4H3,(H,26,27,28)(H,29,30,31).
What are the key properties of 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid?
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid has a molecular weight of 490.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 21116424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).