(3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

C17H23N3O2+2 — CID 6995361

IUPAC(3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@H]([NH+]2CC[NH+](C=Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C17H21N3O2/c1-18-16(21)13-15(17(18)22)20-11-9-19(10-12-20)8-7-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3/p+2/t15-/m0/s1
InChIKeyNWRIOSWGPDFJAS-HNNXBMFYSA-P
MW301.39 g/mol
LogP-1.80
Rot. Bonds3

About (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

(3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (PubChem CID 6995361) has the molecular formula C17H23N3O2+2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
PubChem CID6995361
Molecular FormulaC17H23N3O2+2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@H]([NH+]2CC[NH+](C=Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C17H21N3O2/c1-18-16(21)13-15(17(18)22)20-11-9-19(10-12-20)8-7-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3/p+2/t15-/m0/s1
InChIKeyNWRIOSWGPDFJAS-HNNXBMFYSA-P
XLogP-1.80
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (CID 6995361) is (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is CN1C(=O)C[C@H]([NH+]2CC[NH+](C=Cc3ccccc3)CC2)C1=O.
What is the InChIKey of (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is NWRIOSWGPDFJAS-HNNXBMFYSA-P. The full InChI is InChI=1S/C17H21N3O2/c1-18-16(21)13-15(17(18)22)20-11-9-19(10-12-20)8-7-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3/p+2/t15-/m0/s1.
What are the key properties of (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 301.39 g/mol, XLogP of -1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6995361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).