2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium

C20H38N3O2+ — CID 123304420

IUPAC2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium
SMILESC=C(CC1CC(=O)N(CCNCC[NH3+])C1=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H37N3O2/c1-15(13-20(5,6)14-19(2,3)4)11-16-12-17(24)23(18(16)25)10-9-22-8-7-21/h16,22H,1,7-14,21H2,2-6H3/p+1
InChIKeyHWMDSEOPCAWXKD-UHFFFAOYSA-O
MW352.54 g/mol
LogP1.99
Rot. Bonds10

About 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium

2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium (PubChem CID 123304420) has the molecular formula C20H38N3O2+ and a molecular weight of 352.54 g/mol. Its IUPAC name is 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium.

Molecular Properties

Compound Name2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium
PubChem CID123304420
Molecular FormulaC20H38N3O2+
Molecular Weight352.54 g/mol
Exact Mass352.30
IUPAC Name2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium
SMILESC=C(CC1CC(=O)N(CCNCC[NH3+])C1=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H37N3O2/c1-15(13-20(5,6)14-19(2,3)4)11-16-12-17(24)23(18(16)25)10-9-22-8-7-21/h16,22H,1,7-14,21H2,2-6H3/p+1
InChIKeyHWMDSEOPCAWXKD-UHFFFAOYSA-O
XLogP1.99
TPSA77.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione
CID 59307222
1-[2-(2-hydroxyethylamino)ethyl]-3-(2,4,4,6,6-pentamethylhept-1-en-3-yl)pyrrolidine-2,5-dione
CID 59307219
1-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione
CID 170533041
1-[2-[2-[2-[2-(2,5-dioxo-3-tetracontylpyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
CID 90684404
1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
CID 101132594
1-[2-[2-[2-[2-(2,5-dioxo-3-tetracontylpyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-octatriacontylpyrrolidine-2,5-dione
CID 101132520
tert-butyl 2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]acetate
CID 167630404
3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione
CID 102330398
1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione
CID 171718752
CID 159975258
CID 159975258
3-methyl-1-[2-(methylamino)ethyl]pyrrolidine-2,5-dione
CID 54496273
methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione
CID 145498501

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium?
The IUPAC name of 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium (CID 123304420) is 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium.
What is the SMILES notation for 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium?
The canonical SMILES for 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium is C=C(CC1CC(=O)N(CCNCC[NH3+])C1=O)CC(C)(C)CC(C)(C)C.
What is the InChIKey of 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium?
The InChIKey is HWMDSEOPCAWXKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H37N3O2/c1-15(13-20(5,6)14-19(2,3)4)11-16-12-17(24)23(18(16)25)10-9-22-8-7-21/h16,22H,1,7-14,21H2,2-6H3/p+1.
What are the key properties of 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium?
2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium has a molecular weight of 352.54 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dioxo-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidin-1-yl]ethylamino]ethylazanium is sourced from PubChem (CID 123304420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).