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

C39H44N4O9S3 — CID 129024909

IUPAC3-amino-5-[4-[[4-(3-amino-N,2,4,6-tetramethyl-5-sulfoanilino)phenyl]-(2-sulfophenyl)methyl]-N-methylanilino]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1c(N)c(C)c(S(=O)(=O)O)c(C)c1N(C)c1ccc(C(c2ccc(N(C)c3c(C)c(N)c(C)c(S(=O)(=O)O)c3C)cc2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C39H44N4O9S3/c1-21-34(40)23(3)38(54(47,48)49)25(5)36(21)42(7)29-17-13-27(14-18-29)33(31-11-9-10-12-32(31)53(44,45)46)28-15-19-30(20-16-28)43(8)37-22(2)35(41)24(4)39(26(37)6)55(50,51)52/h9-20,33H,40-41H2,1-8H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKeyBAURSRDLWFCURC-UHFFFAOYSA-N
MW809.00 g/mol
LogP7.16
Rot. Bonds10

About 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

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 (PubChem CID 129024909) has the molecular formula C39H44N4O9S3 and a molecular weight of 809.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-amino-5-[4-[[4-(3-amino-N,2,4,6-tetramethyl-5-sulfoanilino)phenyl]-(2-sulfophenyl)methyl]-N-methylanilino]-2,4,6-trimethylbenzenesulfonic acid
PubChem CID129024909
Molecular FormulaC39H44N4O9S3
Molecular Weight809.00 g/mol
Exact Mass808.23
IUPAC Name3-amino-5-[4-[[4-(3-amino-N,2,4,6-tetramethyl-5-sulfoanilino)phenyl]-(2-sulfophenyl)methyl]-N-methylanilino]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1c(N)c(C)c(S(=O)(=O)O)c(C)c1N(C)c1ccc(C(c2ccc(N(C)c3c(C)c(N)c(C)c(S(=O)(=O)O)c3C)cc2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C39H44N4O9S3/c1-21-34(40)23(3)38(54(47,48)49)25(5)36(21)42(7)29-17-13-27(14-18-29)33(31-11-9-10-12-32(31)53(44,45)46)28-15-19-30(20-16-28)43(8)37-22(2)35(41)24(4)39(26(37)6)55(50,51)52/h9-20,33H,40-41H2,1-8H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKeyBAURSRDLWFCURC-UHFFFAOYSA-N
XLogP7.16
TPSA221.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.00
LogP ≤ 57.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
CID 159114903
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424
2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096446
2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096409
2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
CID 172851952
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
CID 168759811
4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
8-aminonaphthalene-1,6,7-trisulfonic acid
CID 101310263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(N)c(C)c(S(=O)(=O)O)c(C)c1N(C)c1ccc(C(c2ccc(N(C)c3c(C)c(N)c(C)c(S(=O)(=O)O)c3C)cc2)c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is BAURSRDLWFCURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O9S3/c1-21-34(40)23(3)38(54(47,48)49)25(5)36(21)42(7)29-17-13-27(14-18-29)33(31-11-9-10-12-32(31)53(44,45)46)28-15-19-30(20-16-28)43(8)37-22(2)35(41)24(4)39(26(37)6)55(50,51)52/h9-20,33H,40-41H2,1-8H3,(H,44,45,46)(H,47,48,49)(H,50,51,52).
What are the key properties of 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?
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 has a molecular weight of 809.00 g/mol, XLogP of 7.16, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129024909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).