4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate

C32H48N4O12S2 — CID 172994787

About 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate

4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate (PubChem CID 172994787) has the molecular formula C32H48N4O12S2 and a molecular weight of 744.89 g/mol. Its IUPAC name is 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate
• PubChem CID: 172994787
• Molecular Formula: C32H48N4O12S2
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.27
• IUPAC Name: 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate
• SMILES: C[N+](C)(CCCCS(=O)(=O)[O-])CCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.C[N+](C)(CCCCS(=O)(=O)[O-])CCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O
• InChI: InChI=1S/2C16H24N2O6S/c2*1-18(2,8-3-4-10-25(21,22)23)9-7-17-15(19)13-11-5-6-12(24-11)14(13)16(17)20/h2*5-6,11-14H,3-4,7-10H2,1-2H3/t2*11?,12?,13-,14+
• InChIKey: BRQSOFBZOUEYTP-PYDFAJSNSA-N
• XLogP: -1.35
• TPSA: 207.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate (CID 172994787) is 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate is C[N+](C)(CCCCS(=O)(=O)[O-])CCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.C[N+](C)(CCCCS(=O)(=O)[O-])CCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.

What is the InChIKey of 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate?

The InChIKey is BRQSOFBZOUEYTP-PYDFAJSNSA-N. The full InChI is InChI=1S/2C16H24N2O6S/c2*1-18(2,8-3-4-10-25(21,22)23)9-7-17-15(19)13-11-5-6-12(24-11)14(13)16(17)20/h2*5-6,11-14H,3-4,7-10H2,1-2H3/t2*11?,12?,13-,14+.

What are the key properties of 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate?

4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate has a molecular weight of 744.89 g/mol, XLogP of -1.35, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate is sourced from PubChem (CID 172994787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).