potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride

C23H27KN2O3S — CID 173449408

IUPACpotassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(S(=O)(=O)O)cc2)cc1.[H-].[K+]
InChIInChI=1S/C23H26N2O3S.K.H/c1-24(2)20-11-5-17(6-12-20)23(18-7-13-21(14-8-18)25(3)4)19-9-15-22(16-10-19)29(26,27)28;;/h5-16,23H,1-4H3,(H,26,27,28);;/q;+1;-1
InChIKeyQLYXTHLICSWKMS-UHFFFAOYSA-N
MW450.65 g/mol
LogP1.36
Rot. Bonds6

About potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride

potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride (PubChem CID 173449408) has the molecular formula C23H27KN2O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride.

Molecular Properties

Compound Namepotassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
PubChem CID173449408
Molecular FormulaC23H27KN2O3S
Molecular Weight450.65 g/mol
Exact Mass450.14
IUPAC Namepotassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(S(=O)(=O)O)cc2)cc1.[H-].[K+]
InChIInChI=1S/C23H26N2O3S.K.H/c1-24(2)20-11-5-17(6-12-20)23(18-7-13-21(14-8-18)25(3)4)19-9-15-22(16-10-19)29(26,27)28;;/h5-16,23H,1-4H3,(H,26,27,28);;/q;+1;-1
InChIKeyQLYXTHLICSWKMS-UHFFFAOYSA-N
XLogP1.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid
CID 156785136
bis[4-(dimethylamino)phenyl]methylazanium chloride
CID 146471304
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid
CID 87608037
4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 99649280
[4-[bis[4-(dimethylamino)phenyl]methyl]phenyl]-oxoazanium hydroxide
CID 158176107
5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid
CID 124635156
4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
CID 88869436
4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid
CID 59222690

Frequently Asked Questions

What is the IUPAC name of potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride?
The IUPAC name of potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride (CID 173449408) is potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride.
What is the SMILES notation for potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride?
The canonical SMILES for potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride is CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(S(=O)(=O)O)cc2)cc1.[H-].[K+].
What is the InChIKey of potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride?
The InChIKey is QLYXTHLICSWKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S.K.H/c1-24(2)20-11-5-17(6-12-20)23(18-7-13-21(14-8-18)25(3)4)19-9-15-22(16-10-19)29(26,27)28;;/h5-16,23H,1-4H3,(H,26,27,28);;/q;+1;-1.
What are the key properties of potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride?
potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride has a molecular weight of 450.65 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride is sourced from PubChem (CID 173449408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).