5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

C18H24N7O7S+ — CID 22955561

About 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 22955561) has the molecular formula C18H24N7O7S+ and a molecular weight of 482.50 g/mol. Its IUPAC name is 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 22955561
• Molecular Formula: C18H24N7O7S+
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.15
• IUPAC Name: 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
• SMILES: CCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCO)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1
• InChI: InChI=1S/C18H23N7O7S/c1-3-33(31,32)24-13-9-25(13,2)18-22-16(19-4-5-26)21-17(23-18)20-12-7-10(14(27)28)6-11(8-12)15(29)30/h6-8,13,24,26H,3-5,9H2,1-2H3,(H3-,19,20,21,22,23,27,28,29,30)/p+1
• InChIKey: PQEMFOHFIMLRNW-UHFFFAOYSA-O
• XLogP: -0.37
• TPSA: 203.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 22955561) is 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is CCS(=O)(=O)NC1C[N+]1(C)c1nc(NCCO)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1.

What is the InChIKey of 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?

The InChIKey is PQEMFOHFIMLRNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N7O7S/c1-3-33(31,32)24-13-9-25(13,2)18-22-16(19-4-5-26)21-17(23-18)20-12-7-10(14(27)28)6-11(8-12)15(29)30/h6-8,13,24,26H,3-5,9H2,1-2H3,(H3-,19,20,21,22,23,27,28,29,30)/p+1.

What are the key properties of 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?

5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 482.50 g/mol, XLogP of -0.37, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22955561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).