benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium

C17H20N3O4+ — CID 4186806

IUPACbenzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium
SMILESO=C1CCC(=O)N1C[NH+](Cc1ccccc1)CN1C(=O)CCC1=O
InChIInChI=1S/C17H19N3O4/c21-14-6-7-15(22)19(14)11-18(10-13-4-2-1-3-5-13)12-20-16(23)8-9-17(20)24/h1-5H,6-12H2/p+1
InChIKeySFVVUJVBQUWDPQ-UHFFFAOYSA-O
MW330.36 g/mol
LogP-0.72
Rot. Bonds6

About benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium

benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium (PubChem CID 4186806) has the molecular formula C17H20N3O4+ and a molecular weight of 330.36 g/mol. Its IUPAC name is benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Namebenzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium
PubChem CID4186806
Molecular FormulaC17H20N3O4+
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Namebenzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium
SMILESO=C1CCC(=O)N1C[NH+](Cc1ccccc1)CN1C(=O)CCC1=O
InChIInChI=1S/C17H19N3O4/c21-14-6-7-15(22)19(14)11-18(10-13-4-2-1-3-5-13)12-20-16(23)8-9-17(20)24/h1-5H,6-12H2/p+1
InChIKeySFVVUJVBQUWDPQ-UHFFFAOYSA-O
XLogP-0.72
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium?
The IUPAC name of benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium (CID 4186806) is benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium.
What is the SMILES notation for benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium?
The canonical SMILES for benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium is O=C1CCC(=O)N1C[NH+](Cc1ccccc1)CN1C(=O)CCC1=O.
What is the InChIKey of benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium?
The InChIKey is SFVVUJVBQUWDPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O4/c21-14-6-7-15(22)19(14)11-18(10-13-4-2-1-3-5-13)12-20-16(23)8-9-17(20)24/h1-5H,6-12H2/p+1.
What are the key properties of benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium?
benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium has a molecular weight of 330.36 g/mol, XLogP of -0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis[(2,5-dioxopyrrolidin-1-yl)methyl]azanium is sourced from PubChem (CID 4186806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).