8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride

C24H36ClN3O3S — CID 162427147

IUPAC8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[Cl-]
InChIInChI=1S/C24H35N3O3S.ClH/c1-27(2,3)15-8-6-4-5-7-9-16-31-21-12-10-11-18-19(21)17-26(24(18)30)20-13-14-22(28)25-23(20)29;/h10-12,20H,4-9,13-17H2,1-3H3;1H
InChIKeyZNVWDASYRUZOMF-UHFFFAOYSA-N
MW482.09 g/mol
LogP0.59
Rot. Bonds11

About 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride

8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride (PubChem CID 162427147) has the molecular formula C24H36ClN3O3S and a molecular weight of 482.09 g/mol. Its IUPAC name is 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride.

Molecular Properties

Compound Name8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
PubChem CID162427147
Molecular FormulaC24H36ClN3O3S
Molecular Weight482.09 g/mol
Exact Mass481.22
IUPAC Name8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[Cl-]
InChIInChI=1S/C24H35N3O3S.ClH/c1-27(2,3)15-8-6-4-5-7-9-16-31-21-12-10-11-18-19(21)17-26(24(18)30)20-13-14-22(28)25-23(20)29;/h10-12,20H,4-9,13-17H2,1-3H3;1H
InChIKeyZNVWDASYRUZOMF-UHFFFAOYSA-N
XLogP0.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.09
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride with MolForge

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Launch Full Analysis

Related Compounds

3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165003238
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-[7-[(4,4-dimethylcyclohexyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689843
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155665298
3-[7-(8-morpholin-4-yloctylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162427128
3-[7-(10-morpholin-4-yldecylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689403
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride?
The IUPAC name of 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride (CID 162427147) is 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride.
What is the SMILES notation for 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride?
The canonical SMILES for 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride is C[N+](C)(C)CCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[Cl-].
What is the InChIKey of 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride?
The InChIKey is ZNVWDASYRUZOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3S.ClH/c1-27(2,3)15-8-6-4-5-7-9-16-31-21-12-10-11-18-19(21)17-26(24(18)30)20-13-14-22(28)25-23(20)29;/h10-12,20H,4-9,13-17H2,1-3H3;1H.
What are the key properties of 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride?
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride has a molecular weight of 482.09 g/mol, XLogP of 0.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride is sourced from PubChem (CID 162427147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).