2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione

C23H29N3O4+2 — CID 9284883

IUPAC2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CN3C(=O)c4ccccc4C3=O)CC2)cc1OC
InChIInChI=1S/C23H27N3O4/c1-16-12-20(29-2)21(30-3)13-17(16)14-24-8-10-25(11-9-24)15-26-22(27)18-6-4-5-7-19(18)23(26)28/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2
InChIKeyPNSDZCFJOMSASI-UHFFFAOYSA-P
MW411.50 g/mol
LogP-0.45
Rot. Bonds6

About 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione

2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione (PubChem CID 9284883) has the molecular formula C23H29N3O4+2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
PubChem CID9284883
Molecular FormulaC23H29N3O4+2
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC Name2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CN3C(=O)c4ccccc4C3=O)CC2)cc1OC
InChIInChI=1S/C23H27N3O4/c1-16-12-20(29-2)21(30-3)13-17(16)14-24-8-10-25(11-9-24)15-26-22(27)18-6-4-5-7-19(18)23(26)28/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2
InChIKeyPNSDZCFJOMSASI-UHFFFAOYSA-P
XLogP-0.45
TPSA64.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione
CID 9234059
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135729597
2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
CID 8719856
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one
CID 9330473
(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 8719677
(3aS,7aS)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9320305
(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9320320
methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
CID 8719685
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8829175
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
CID 162236502

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione (CID 9284883) is 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione is COc1cc(C)c(C[NH+]2CC[NH+](CN3C(=O)c4ccccc4C3=O)CC2)cc1OC.
What is the InChIKey of 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is PNSDZCFJOMSASI-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H27N3O4/c1-16-12-20(29-2)21(30-3)13-17(16)14-24-8-10-25(11-9-24)15-26-22(27)18-6-4-5-7-19(18)23(26)28/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2.
What are the key properties of 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione?
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 411.50 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 9284883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).