(2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate

C34H47N7O8 — CID 145356055

About (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate

(2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate (PubChem CID 145356055) has the molecular formula C34H47N7O8 and a molecular weight of 681.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate
• PubChem CID: 145356055
• Molecular Formula: C34H47N7O8
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.35
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate
• SMILES: CN(C)Cc1cc(CN(C)C)cc(C(=O)ON2C(=O)CCC2=O)c1.CN(C)Cc1cc(CN(C)C)cc(NC(=O)ON2C(=O)CCC2=O)c1
• InChI: InChI=1S/C17H24N4O4.C17H23N3O4/c1-19(2)10-12-7-13(11-20(3)4)9-14(8-12)18-17(24)25-21-15(22)5-6-16(21)23;1-18(2)10-12-7-13(11-19(3)4)9-14(8-12)17(23)24-20-15(21)5-6-16(20)22/h7-9H,5-6,10-11H2,1-4H3,(H,18,24);7-9H,5-6,10-11H2,1-4H3
• InChIKey: DSCCDLZKRTVLQY-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 152.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate (CID 145356055) is (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate is CN(C)Cc1cc(CN(C)C)cc(C(=O)ON2C(=O)CCC2=O)c1.CN(C)Cc1cc(CN(C)C)cc(NC(=O)ON2C(=O)CCC2=O)c1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate?

The InChIKey is DSCCDLZKRTVLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4.C17H23N3O4/c1-19(2)10-12-7-13(11-20(3)4)9-14(8-12)18-17(24)25-21-15(22)5-6-16(21)23;1-18(2)10-12-7-13(11-19(3)4)9-14(8-12)17(23)24-20-15(21)5-6-16(20)22/h7-9H,5-6,10-11H2,1-4H3,(H,18,24);7-9H,5-6,10-11H2,1-4H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate?

(2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate has a molecular weight of 681.79 g/mol, XLogP of 2.45, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3,5-bis[(dimethylamino)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[3,5-bis[(dimethylamino)methyl]phenyl]carbamate is sourced from PubChem (CID 145356055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).