[6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C56H64N2O12S4 — CID 149108648

About [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 149108648) has the molecular formula C56H64N2O12S4 and a molecular weight of 1085.40 g/mol. Its IUPAC name is [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 149108648
• Molecular Formula: C56H64N2O12S4
• Molecular Weight: 1085.40 g/mol
• Exact Mass: 1084.33
• IUPAC Name: [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: CCCCCCCC(Sc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O)C1C(=O)C2(CS(=O)(=O)ON3C(=O)c4cccc5c(SCCCC)ccc(c45)C3=O)CCC1C2(C)C
• InChI: InChI=1S/C56H64N2O12S4/c1-7-9-11-12-13-20-43(72-42-24-22-39-46-35(42)17-15-19-37(46)50(62)57(52(39)64)69-73(65,66)31-55-27-25-33(30-44(55)59)53(55,3)4)47-40-26-28-56(48(47)60,54(40,5)6)32-74(67,68)70-58-49(61)36-18-14-16-34-41(71-29-10-8-2)23-21-38(45(34)36)51(58)63/h14-19,21-24,33,40,43,47H,7-13,20,25-32H2,1-6H3
• InChIKey: QWIOBYGFZBQGGE-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 195.64 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.40
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The IUPAC name of [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 149108648) is [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

What is the SMILES notation for [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The canonical SMILES for [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CCCCCCCC(Sc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O)C1C(=O)C2(CS(=O)(=O)ON3C(=O)c4cccc5c(SCCCC)ccc(c45)C3=O)CCC1C2(C)C.

What is the InChIKey of [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The InChIKey is QWIOBYGFZBQGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N2O12S4/c1-7-9-11-12-13-20-43(72-42-24-22-39-46-35(42)17-15-19-37(46)50(62)57(52(39)64)69-73(65,66)31-55-27-25-33(30-44(55)59)53(55,3)4)47-40-26-28-56(48(47)60,54(40,5)6)32-74(67,68)70-58-49(61)36-18-14-16-34-41(71-29-10-8-2)23-21-38(45(34)36)51(58)63/h14-19,21-24,33,40,43,47H,7-13,20,25-32H2,1-6H3.

What are the key properties of [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

[6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 1085.40 g/mol, XLogP of 11.14, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 149108648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).