8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid

C26H27N3O14S4 — CID 59550516

About 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid

8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid (PubChem CID 59550516) has the molecular formula C26H27N3O14S4 and a molecular weight of 733.78 g/mol. Its IUPAC name is 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid.

Molecular Properties

• Compound Name: 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid
• PubChem CID: 59550516
• Molecular Formula: C26H27N3O14S4
• Molecular Weight: 733.78 g/mol
• Exact Mass: 733.04
• IUPAC Name: 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid
• SMILES: C=C(C)C(=O)NCCCNC(=O)C(CSOOO)NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(SOOO)c4ccc1c2c43
• InChI: InChI=1S/C26H27N3O14S4/c1-13(2)25(31)27-8-3-9-28-26(32)18(12-44-42-40-33)29-46(35,36)21-10-19(30)14-4-6-17-22(47(37,38)39)11-20(45-43-41-34)15-5-7-16(21)23(14)24(15)17/h4-7,10-11,18,29-30,33-34H,1,3,8-9,12H2,2H3,(H,27,31)(H,28,32)(H,37,38,39)
• InChIKey: XGXNUJKRANKUMP-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 256.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.78
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid?

The IUPAC name of 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid (CID 59550516) is 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid.

What is the SMILES notation for 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid?

The canonical SMILES for 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid is C=C(C)C(=O)NCCCNC(=O)C(CSOOO)NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(SOOO)c4ccc1c2c43.

What is the InChIKey of 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid?

The InChIKey is XGXNUJKRANKUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O14S4/c1-13(2)25(31)27-8-3-9-28-26(32)18(12-44-42-40-33)29-46(35,36)21-10-19(30)14-4-6-17-22(47(37,38)39)11-20(45-43-41-34)15-5-7-16(21)23(14)24(15)17/h4-7,10-11,18,29-30,33-34H,1,3,8-9,12H2,2H3,(H,27,31)(H,28,32)(H,37,38,39).

What are the key properties of 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid?

8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid has a molecular weight of 733.78 g/mol, XLogP of 2.88, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid is sourced from PubChem (CID 59550516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).