2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid

C39H42N2O9S3 — CID 129024906

IUPAC2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1N(C)c1ccc(C(c2ccc(N(C)c3c(C)cc(C)c(S(=O)(=O)O)c3C)cc2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C39H42N2O9S3/c1-23-21-25(3)38(52(45,46)47)27(5)36(23)40(7)31-17-13-29(14-18-31)35(33-11-9-10-12-34(33)51(42,43)44)30-15-19-32(20-16-30)41(8)37-24(2)22-26(4)39(28(37)6)53(48,49)50/h9-22,35H,1-8H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyFJXNYDWHOPJRQB-UHFFFAOYSA-N
MW778.97 g/mol
LogP7.99
Rot. Bonds10

About 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid

2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid (PubChem CID 129024906) has the molecular formula C39H42N2O9S3 and a molecular weight of 778.97 g/mol. Its IUPAC name is 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid.

Molecular Properties

Compound Name2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
PubChem CID129024906
Molecular FormulaC39H42N2O9S3
Molecular Weight778.97 g/mol
Exact Mass778.21
IUPAC Name2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1N(C)c1ccc(C(c2ccc(N(C)c3c(C)cc(C)c(S(=O)(=O)O)c3C)cc2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C39H42N2O9S3/c1-23-21-25(3)38(52(45,46)47)27(5)36(23)40(7)31-17-13-29(14-18-31)35(33-11-9-10-12-34(33)51(42,43)44)30-15-19-32(20-16-30)41(8)37-24(2)22-26(4)39(28(37)6)53(48,49)50/h9-22,35H,1-8H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyFJXNYDWHOPJRQB-UHFFFAOYSA-N
XLogP7.99
TPSA169.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.97
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid with MolForge

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Related Compounds

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-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
CID 159114903
2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096446
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096409
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
CID 168759811
5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid
CID 124635156
2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol
CID 91009583
2-methylbenzenesulfonic acid
CID 6925
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid?
The IUPAC name of 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) is 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid.
What is the SMILES notation for 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid?
The canonical SMILES for 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1N(C)c1ccc(C(c2ccc(N(C)c3c(C)cc(C)c(S(=O)(=O)O)c3C)cc2)c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid?
The InChIKey is FJXNYDWHOPJRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O9S3/c1-23-21-25(3)38(52(45,46)47)27(5)36(23)40(7)31-17-13-29(14-18-31)35(33-11-9-10-12-34(33)51(42,43)44)30-15-19-32(20-16-30)41(8)37-24(2)22-26(4)39(28(37)6)53(48,49)50/h9-22,35H,1-8H3,(H,42,43,44)(H,45,46,47)(H,48,49,50).
What are the key properties of 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid?
2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid has a molecular weight of 778.97 g/mol, XLogP of 7.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid is sourced from PubChem (CID 129024906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).