2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride

C22H27Cl2N3O3 — CID 110173221

IUPAC2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride
SMILESO=C1c2ccccc2C(=O)N1CC(O)C[NH+]1CC[NH+](Cc2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C22H25N3O3.2ClH/c26-18(16-25-21(27)19-8-4-5-9-20(19)22(25)28)15-24-12-10-23(11-13-24)14-17-6-2-1-3-7-17;;/h1-9,18,26H,10-16H2;2*1H
InChIKeyAJQFCIINLRJDMX-UHFFFAOYSA-N
MW452.38 g/mol
LogP-7.36
Rot. Bonds6

About 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride

2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride (PubChem CID 110173221) has the molecular formula C22H27Cl2N3O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride
PubChem CID110173221
Molecular FormulaC22H27Cl2N3O3
Molecular Weight452.38 g/mol
Exact Mass451.14
IUPAC Name2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride
SMILESO=C1c2ccccc2C(=O)N1CC(O)C[NH+]1CC[NH+](Cc2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C22H25N3O3.2ClH/c26-18(16-25-21(27)19-8-4-5-9-20(19)22(25)28)15-24-12-10-23(11-13-24)14-17-6-2-1-3-7-17;;/h1-9,18,26H,10-16H2;2*1H
InChIKeyAJQFCIINLRJDMX-UHFFFAOYSA-N
XLogP-7.36
TPSA66.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 5-7.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-propan-2-yloxypropan-2-ol
CID 4745977
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride
CID 44657834
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
CID 118917495
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356
2-[(2R)-2-hydroxy-3-(3-methylthiomorpholin-4-yl)propyl]isoindole-1,3-dione
CID 122154429

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride?
The IUPAC name of 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride (CID 110173221) is 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride.
What is the SMILES notation for 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride?
The canonical SMILES for 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride is O=C1c2ccccc2C(=O)N1CC(O)C[NH+]1CC[NH+](Cc2ccccc2)CC1.[Cl-].[Cl-].
What is the InChIKey of 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride?
The InChIKey is AJQFCIINLRJDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.2ClH/c26-18(16-25-21(27)19-8-4-5-9-20(19)22(25)28)15-24-12-10-23(11-13-24)14-17-6-2-1-3-7-17;;/h1-9,18,26H,10-16H2;2*1H.
What are the key properties of 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride?
2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride has a molecular weight of 452.38 g/mol, XLogP of -7.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride is sourced from PubChem (CID 110173221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).