2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid

C43H50N2O3S — CID 155096446

IUPAC2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
SMILESCCCCN(c1ccc(C)cc1)c1ccc(C(c2ccc(N(CCCC)c3ccc(C)cc3)c(C)c2)c2ccccc2S(=O)(=O)O)cc1C
InChIInChI=1S/C43H50N2O3S/c1-7-9-27-44(37-21-15-31(3)16-22-37)40-25-19-35(29-33(40)5)43(39-13-11-12-14-42(39)49(46,47)48)36-20-26-41(34(6)30-36)45(28-10-8-2)38-23-17-32(4)18-24-38/h11-26,29-30,43H,7-10,27-28H2,1-6H3,(H,46,47,48)
InChIKeyAHIXYDHDMHRUEK-UHFFFAOYSA-N
MW674.95 g/mol
LogP11.22
Rot. Bonds14

About 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid

2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid (PubChem CID 155096446) has the molecular formula C43H50N2O3S and a molecular weight of 674.95 g/mol. Its IUPAC name is 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
PubChem CID155096446
Molecular FormulaC43H50N2O3S
Molecular Weight674.95 g/mol
Exact Mass674.35
IUPAC Name2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
SMILESCCCCN(c1ccc(C)cc1)c1ccc(C(c2ccc(N(CCCC)c3ccc(C)cc3)c(C)c2)c2ccccc2S(=O)(=O)O)cc1C
InChIInChI=1S/C43H50N2O3S/c1-7-9-27-44(37-21-15-31(3)16-22-37)40-25-19-35(29-33(40)5)43(39-13-11-12-14-42(39)49(46,47)48)36-20-26-41(34(6)30-36)45(28-10-8-2)38-23-17-32(4)18-24-38/h11-26,29-30,43H,7-10,27-28H2,1-6H3,(H,46,47,48)
InChIKeyAHIXYDHDMHRUEK-UHFFFAOYSA-N
XLogP11.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.95
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096409
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-(N-butylanilino)-5-methylbenzoic acid
CID 64586948
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
CID 159114903
N-(2,2-diphenylethyl)-N-[4-[4-[4-[N-(2,2-diphenylethyl)-2,4-dimethylanilino]phenyl]phenyl]phenyl]-2,4-dimethylaniline
CID 130387749
(1S)-1-[2-(N-butylanilino)phenyl]propan-1-ol
CID 103960207
1,4-bis(N-butylanilino)anthracene-9,10-dione
CID 71392978
3-amino-5-[4-[[4-(3-amino-N,2,4,6-tetramethyl-5-sulfoanilino)phenyl]-(2-sulfophenyl)methyl]-N-methylanilino]-2,4,6-trimethylbenzenesulfonic acid
CID 129024909
2-(1-trimethylsilyldodecyl)benzenesulfonic acid
CID 87350640
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
1-chloropentane;2-methylbenzenesulfonic acid
CID 174931288

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid (CID 155096446) is 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid is CCCCN(c1ccc(C)cc1)c1ccc(C(c2ccc(N(CCCC)c3ccc(C)cc3)c(C)c2)c2ccccc2S(=O)(=O)O)cc1C.
What is the InChIKey of 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid?
The InChIKey is AHIXYDHDMHRUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2O3S/c1-7-9-27-44(37-21-15-31(3)16-22-37)40-25-19-35(29-33(40)5)43(39-13-11-12-14-42(39)49(46,47)48)36-20-26-41(34(6)30-36)45(28-10-8-2)38-23-17-32(4)18-24-38/h11-26,29-30,43H,7-10,27-28H2,1-6H3,(H,46,47,48).
What are the key properties of 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid?
2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid has a molecular weight of 674.95 g/mol, XLogP of 11.22, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 155096446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).