2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid

C19H17N6O6S+ — CID 137136352

IUPAC2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid
SMILESCC[NH+]1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(=O)[nH]3)cc2C1=O
InChIInChI=1S/C19H16N6O6S/c1-2-25-15(26)11-8-7-10(9-12(11)16(25)27)20-17-22-18(24-19(28)23-17)21-13-5-3-4-6-14(13)32(29,30)31/h3-9H,2H2,1H3,(H,29,30,31)(H3,20,21,22,23,24,28)/p+1
InChIKeyBZALWHKGMBERLM-UHFFFAOYSA-O
MW457.45 g/mol
LogP0.10
Rot. Bonds6

About 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid

2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid (PubChem CID 137136352) has the molecular formula C19H17N6O6S+ and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid
PubChem CID137136352
Molecular FormulaC19H17N6O6S+
Molecular Weight457.45 g/mol
Exact Mass457.09
IUPAC Name2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid
SMILESCC[NH+]1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(=O)[nH]3)cc2C1=O
InChIInChI=1S/C19H16N6O6S/c1-2-25-15(26)11-8-7-10(9-12(11)16(25)27)20-17-22-18(24-19(28)23-17)21-13-5-3-4-6-14(13)32(29,30)31/h3-9H,2H2,1H3,(H,29,30,31)(H3,20,21,22,23,24,28)/p+1
InChIKeyBZALWHKGMBERLM-UHFFFAOYSA-O
XLogP0.10
TPSA175.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid (CID 137136352) is 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid is CC[NH+]1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(=O)[nH]3)cc2C1=O.
What is the InChIKey of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid?
The InChIKey is BZALWHKGMBERLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N6O6S/c1-2-25-15(26)11-8-7-10(9-12(11)16(25)27)20-17-22-18(24-19(28)23-17)21-13-5-3-4-6-14(13)32(29,30)31/h3-9H,2H2,1H3,(H,29,30,31)(H3,20,21,22,23,24,28)/p+1.
What are the key properties of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid?
2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid has a molecular weight of 457.45 g/mol, XLogP of 0.10, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 137136352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).