2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium

C16H27N2O3+ — CID 24776608

IUPAC2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium
SMILESCCCC[N+](C)(C)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H27N2O3/c1-4-5-9-18(2,3)10-8-17-15(19)13-11-6-7-12(21-11)14(13)16(17)20/h11-14H,4-10H2,1-3H3/q+1/t11-,12+,13-,14+
InChIKeyCPVCQFSLPLRGIW-KPWCQOOUSA-N
MW295.40 g/mol
LogP1.03
Rot. Bonds6

About 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium

2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium (PubChem CID 24776608) has the molecular formula C16H27N2O3+ and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium.

Molecular Properties

Compound Name2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium
PubChem CID24776608
Molecular FormulaC16H27N2O3+
Molecular Weight295.40 g/mol
Exact Mass295.20
IUPAC Name2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium
SMILESCCCC[N+](C)(C)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H27N2O3/c1-4-5-9-18(2,3)10-8-17-15(19)13-11-6-7-12(21-11)14(13)16(17)20/h11-14H,4-10H2,1-3H3/q+1/t11-,12+,13-,14+
InChIKeyCPVCQFSLPLRGIW-KPWCQOOUSA-N
XLogP1.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium with MolForge

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Related Compounds

(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24991507
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
(3aR,4S,7S,7aR)-2-(2-butylsulfonylethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98526161
(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52946686
(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24988920
butyl-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-dimethylazanium
CID 158812623
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
CID 131971495
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl-dimethylazaniumyl]butane-1-sulfonate
CID 172994787
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 102358371
dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium
CID 132504655
(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 101369524

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium?
The IUPAC name of 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium (CID 24776608) is 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium.
What is the SMILES notation for 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium?
The canonical SMILES for 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium is CCCC[N+](C)(C)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium?
The InChIKey is CPVCQFSLPLRGIW-KPWCQOOUSA-N. The full InChI is InChI=1S/C16H27N2O3/c1-4-5-9-18(2,3)10-8-17-15(19)13-11-6-7-12(21-11)14(13)16(17)20/h11-14H,4-10H2,1-3H3/q+1/t11-,12+,13-,14+.
What are the key properties of 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium?
2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium has a molecular weight of 295.40 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl-butyl-dimethylazanium is sourced from PubChem (CID 24776608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).