4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid

C18H19N5O3S — CID 152936105

IUPAC4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid
SMILESNc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)O)cc3)c(N)cc2N)cc1
InChIInChI=1S/C18H19N5O3S/c19-11-1-3-12(4-2-11)22-17-10-18(16(21)9-15(17)20)23-13-5-7-14(8-6-13)27(24,25)26/h1-10,22-23H,19-21H2,(H,24,25,26)
InChIKeyULWSSGZYQHGQQW-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.17
Rot. Bonds5

About 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid

4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid (PubChem CID 152936105) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid
PubChem CID152936105
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid
SMILESNc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)O)cc3)c(N)cc2N)cc1
InChIInChI=1S/C18H19N5O3S/c19-11-1-3-12(4-2-11)22-17-10-18(16(21)9-15(17)20)23-13-5-7-14(8-6-13)27(24,25)26/h1-10,22-23H,19-21H2,(H,24,25,26)
InChIKeyULWSSGZYQHGQQW-UHFFFAOYSA-N
XLogP3.17
TPSA156.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-bis(4-aminophenyl)benzene-1,2,4,5-tetramine
CID 135123549
4-aminobenzenesulfonic acid;copper
CID 174792931
3-(4-aminoanilino)benzenesulfonic acid
CID 19865743
4-aminobenzenesulfonic acid;aniline
CID 163532590
4-aminobenzenesulfonic acid;hydroxy(oxo)titanium
CID 88812544
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596
1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
CID 19926837
3-amino-4-[2-(2-amino-4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 2749936
4-(2-methylanilino)benzenesulfonic acid
CID 53426443
3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid
CID 88586516
4,5-diamino-2-anilinobenzenesulfonic acid
CID 151889508
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid?
The IUPAC name of 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid (CID 152936105) is 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid.
What is the SMILES notation for 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid?
The canonical SMILES for 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid is Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)O)cc3)c(N)cc2N)cc1.
What is the InChIKey of 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid?
The InChIKey is ULWSSGZYQHGQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c19-11-1-3-12(4-2-11)22-17-10-18(16(21)9-15(17)20)23-13-5-7-14(8-6-13)27(24,25)26/h1-10,22-23H,19-21H2,(H,24,25,26).
What are the key properties of 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid?
4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid has a molecular weight of 385.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid is sourced from PubChem (CID 152936105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).