4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine

C22H18N6O8S — CID 67468202

IUPAC4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine
SMILESO=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(OS(=O)(=O)O)n2)cc1.c1ccncc1
InChIInChI=1S/C17H13N5O8S.C5H5N/c23-13(24)9-1-5-11(6-2-9)18-15-20-16(22-17(21-15)30-31(27,28)29)19-12-7-3-10(4-8-12)14(25)26;1-2-4-6-5-3-1/h1-8H,(H,23,24)(H,25,26)(H,27,28,29)(H2,18,19,20,21,22);1-5H
InChIKeyGROYQACSCYNDQG-UHFFFAOYSA-N
MW526.49 g/mol
LogP3.02
Rot. Bonds8

About 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine

4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine (PubChem CID 67468202) has the molecular formula C22H18N6O8S and a molecular weight of 526.49 g/mol. Its IUPAC name is 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine.

Molecular Properties

Compound Name4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine
PubChem CID67468202
Molecular FormulaC22H18N6O8S
Molecular Weight526.49 g/mol
Exact Mass526.09
IUPAC Name4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine
SMILESO=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(OS(=O)(=O)O)n2)cc1.c1ccncc1
InChIInChI=1S/C17H13N5O8S.C5H5N/c23-13(24)9-1-5-11(6-2-9)18-15-20-16(22-17(21-15)30-31(27,28)29)19-12-7-3-10(4-8-12)14(25)26;1-2-4-6-5-3-1/h1-8H,(H,23,24)(H,25,26)(H,27,28,29)(H2,18,19,20,21,22);1-5H
InChIKeyGROYQACSCYNDQG-UHFFFAOYSA-N
XLogP3.02
TPSA213.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine with MolForge

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Related Compounds

4-(pyridin-3-ylamino)benzoic acid
CID 62231528
tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 59896760
4-(1,3,5-triazin-2-ylamino)benzoic acid
CID 54070547
2-[(4,6-dianilino-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 4767524
4-methoxybenzoic acid;pyridine
CID 174860408
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid
CID 4767474
4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
CID 43378936
4-[4-(pyridin-3-ylmethoxy)anilino]benzoic acid
CID 70036759
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
4-[4-(pyridin-4-ylmethyl)anilino]benzoic acid
CID 110452968
4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 90753530

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine?
The IUPAC name of 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine (CID 67468202) is 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine.
What is the SMILES notation for 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine?
The canonical SMILES for 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine is O=C(O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)nc(OS(=O)(=O)O)n2)cc1.c1ccncc1.
What is the InChIKey of 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine?
The InChIKey is GROYQACSCYNDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O8S.C5H5N/c23-13(24)9-1-5-11(6-2-9)18-15-20-16(22-17(21-15)30-31(27,28)29)19-12-7-3-10(4-8-12)14(25)26;1-2-4-6-5-3-1/h1-8H,(H,23,24)(H,25,26)(H,27,28,29)(H2,18,19,20,21,22);1-5H.
What are the key properties of 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine?
4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine has a molecular weight of 526.49 g/mol, XLogP of 3.02, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-carboxyanilino)-6-sulfooxy-1,3,5-triazin-2-yl]amino]benzoic acid;pyridine is sourced from PubChem (CID 67468202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).