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

C41H46N2O3S — CID 155096409

IUPAC2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
SMILESCCCCN(c1ccccc1)c1ccc(C(c2ccc(N(CCCC)c3ccccc3)c(C)c2)c2ccccc2S(=O)(=O)O)cc1C
InChIInChI=1S/C41H46N2O3S/c1-5-7-27-42(35-17-11-9-12-18-35)38-25-23-33(29-31(38)3)41(37-21-15-16-22-40(37)47(44,45)46)34-24-26-39(32(4)30-34)43(28-8-6-2)36-19-13-10-14-20-36/h9-26,29-30,41H,5-8,27-28H2,1-4H3,(H,44,45,46)
InChIKeyOAUKZXRATANGPR-UHFFFAOYSA-N
MW646.90 g/mol
LogP10.61
Rot. Bonds14

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

2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid (PubChem CID 155096409) has the molecular formula C41H46N2O3S and a molecular weight of 646.90 g/mol. Its IUPAC name is 2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
PubChem CID155096409
Molecular FormulaC41H46N2O3S
Molecular Weight646.90 g/mol
Exact Mass646.32
IUPAC Name2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
SMILESCCCCN(c1ccccc1)c1ccc(C(c2ccc(N(CCCC)c3ccccc3)c(C)c2)c2ccccc2S(=O)(=O)O)cc1C
InChIInChI=1S/C41H46N2O3S/c1-5-7-27-42(35-17-11-9-12-18-35)38-25-23-33(29-31(38)3)41(37-21-15-16-22-40(37)47(44,45)46)34-24-26-39(32(4)30-34)43(28-8-6-2)36-19-13-10-14-20-36/h9-26,29-30,41H,5-8,27-28H2,1-4H3,(H,44,45,46)
InChIKeyOAUKZXRATANGPR-UHFFFAOYSA-N
XLogP10.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.90
LogP ≤ 510.61
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-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096446
1,4-bis(N-butylanilino)anthracene-9,10-dione
CID 71392978
(1S)-1-[2-(N-butylanilino)phenyl]propan-1-ol
CID 103960207
2-(N-butylanilino)-5-methylbenzoic acid
CID 64586948
2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
CID 159114903
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
4-[(1R)-1-aminoethyl]-N-butyl-2-fluoro-N-phenylaniline
CID 64585981
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
2-(N-butylanilino)benzoic acid
CID 64586364
N-butyl-2,4-difluoro-N-phenylaniline
CID 68652325
2-(1-trimethylsilyldodecyl)benzenesulfonic acid
CID 87350640

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid (CID 155096409) is 2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid is CCCCN(c1ccccc1)c1ccc(C(c2ccc(N(CCCC)c3ccccc3)c(C)c2)c2ccccc2S(=O)(=O)O)cc1C.
What is the InChIKey of 2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid?
The InChIKey is OAUKZXRATANGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O3S/c1-5-7-27-42(35-17-11-9-12-18-35)38-25-23-33(29-31(38)3)41(37-21-15-16-22-40(37)47(44,45)46)34-24-26-39(32(4)30-34)43(28-8-6-2)36-19-13-10-14-20-36/h9-26,29-30,41H,5-8,27-28H2,1-4H3,(H,44,45,46).
What are the key properties of 2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid?
2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid has a molecular weight of 646.90 g/mol, XLogP of 10.61, 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-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 155096409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).