sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate

C21H17N6NaO5S — CID 172753346

IUPACsodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(Nc2ccc(O)cc2)cc(Nc2ccc(O)cc2)c1Nc1ncncn1.[Na+]
InChIInChI=1S/C21H18N6O5S.Na/c28-16-5-1-13(2-6-16)25-15-9-18(26-14-3-7-17(29)8-4-14)20(19(10-15)33(30,31)32)27-21-23-11-22-12-24-21;/h1-12,25-26,28-29H,(H,30,31,32)(H,22,23,24,27);/q;+1/p-1
InChIKeyKRJZEWVSZYDWIF-UHFFFAOYSA-M
MW488.46 g/mol
LogP0.42
Rot. Bonds7

About sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate

sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate (PubChem CID 172753346) has the molecular formula C21H17N6NaO5S and a molecular weight of 488.46 g/mol. Its IUPAC name is sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate
PubChem CID172753346
Molecular FormulaC21H17N6NaO5S
Molecular Weight488.46 g/mol
Exact Mass488.09
IUPAC Namesodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(Nc2ccc(O)cc2)cc(Nc2ccc(O)cc2)c1Nc1ncncn1.[Na+]
InChIInChI=1S/C21H18N6O5S.Na/c28-16-5-1-13(2-6-16)25-15-9-18(26-14-3-7-17(29)8-4-14)20(19(10-15)33(30,31)32)27-21-23-11-22-12-24-21;/h1-12,25-26,28-29H,(H,30,31,32)(H,22,23,24,27);/q;+1/p-1
InChIKeyKRJZEWVSZYDWIF-UHFFFAOYSA-M
XLogP0.42
TPSA172.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate?
The IUPAC name of sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate (CID 172753346) is sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate.
What is the SMILES notation for sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate?
The canonical SMILES for sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate is O=S(=O)([O-])c1cc(Nc2ccc(O)cc2)cc(Nc2ccc(O)cc2)c1Nc1ncncn1.[Na+].
What is the InChIKey of sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate?
The InChIKey is KRJZEWVSZYDWIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N6O5S.Na/c28-16-5-1-13(2-6-16)25-15-9-18(26-14-3-7-17(29)8-4-14)20(19(10-15)33(30,31)32)27-21-23-11-22-12-24-21;/h1-12,25-26,28-29H,(H,30,31,32)(H,22,23,24,27);/q;+1/p-1.
What are the key properties of sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate?
sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate has a molecular weight of 488.46 g/mol, XLogP of 0.42, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate is sourced from PubChem (CID 172753346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).