(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)

C33H40N4O9S3 — CID 139051981

IUPAC(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Nc1ccccc1[NH3+].[NH3+]c1ccccc1[NH3+]
InChIInChI=1S/3C7H8O3S.2C6H8N2/c3*1-6-2-4-7(5-3-6)11(8,9)10;2*7-5-3-1-2-4-6(5)8/h3*2-5H,1H3,(H,8,9,10);2*1-4H,7-8H2
InChIKeyYFKAMYNVUSXBTO-UHFFFAOYSA-N
MW732.90 g/mol
LogP2.27
Rot. Bonds3

About (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)

(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate) (PubChem CID 139051981) has the molecular formula C33H40N4O9S3 and a molecular weight of 732.90 g/mol. Its IUPAC name is (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate).

Molecular Properties

Compound Name(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)
PubChem CID139051981
Molecular FormulaC33H40N4O9S3
Molecular Weight732.90 g/mol
Exact Mass732.20
IUPAC Name(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Nc1ccccc1[NH3+].[NH3+]c1ccccc1[NH3+]
InChIInChI=1S/3C7H8O3S.2C6H8N2/c3*1-6-2-4-7(5-3-6)11(8,9)10;2*7-5-3-1-2-4-6(5)8/h3*2-5H,1H3,(H,8,9,10);2*1-4H,7-8H2
InChIKeyYFKAMYNVUSXBTO-UHFFFAOYSA-N
XLogP2.27
TPSA280.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.90
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
3-amino-4-azaniumylbenzenesulfonate
CID 139080066
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
(2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)
CID 139082473
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
(4-chlorophenyl)azanium;4-methylbenzenesulfonate
CID 139082434

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)?
The IUPAC name of (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate) (CID 139051981) is (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate).
What is the SMILES notation for (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)?
The canonical SMILES for (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Nc1ccccc1[NH3+].[NH3+]c1ccccc1[NH3+].
What is the InChIKey of (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)?
The InChIKey is YFKAMYNVUSXBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8O3S.2C6H8N2/c3*1-6-2-4-7(5-3-6)11(8,9)10;2*7-5-3-1-2-4-6(5)8/h3*2-5H,1H3,(H,8,9,10);2*1-4H,7-8H2.
What are the key properties of (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)?
(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate) has a molecular weight of 732.90 g/mol, XLogP of 2.27, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate) is sourced from PubChem (CID 139051981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).