1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione

C40H76N6O4 — CID 176691298

IUPAC1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione
SMILESC=C(CC1CC(=O)N(CCOCCN2CCN(CCN3CCN(CCOCCN)CC3)CC2)C1=O)C(C)(C)CC(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C40H76N6O4/c1-33(39(7,8)31-38(5,6)32-40(9,10)37(2,3)4)29-34-30-35(47)46(36(34)48)24-28-50-27-23-45-20-16-43(17-21-45)13-12-42-14-18-44(19-15-42)22-26-49-25-11-41/h34H,1,11-32,41H2,2-10H3
InChIKeySDVASCXFTZRJSV-UHFFFAOYSA-N
MW705.09 g/mol
LogP4.44
Rot. Bonds21

About 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione

1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione (PubChem CID 176691298) has the molecular formula C40H76N6O4 and a molecular weight of 705.09 g/mol. Its IUPAC name is 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione
PubChem CID176691298
Molecular FormulaC40H76N6O4
Molecular Weight705.09 g/mol
Exact Mass704.59
IUPAC Name1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione
SMILESC=C(CC1CC(=O)N(CCOCCN2CCN(CCN3CCN(CCOCCN)CC3)CC2)C1=O)C(C)(C)CC(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C40H76N6O4/c1-33(39(7,8)31-38(5,6)32-40(9,10)37(2,3)4)29-34-30-35(47)46(36(34)48)24-28-50-27-23-45-20-16-43(17-21-45)13-12-42-14-18-44(19-15-42)22-26-49-25-11-41/h34H,1,11-32,41H2,2-10H3
InChIKeySDVASCXFTZRJSV-UHFFFAOYSA-N
XLogP4.44
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.09
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione (CID 176691298) is 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione is C=C(CC1CC(=O)N(CCOCCN2CCN(CCN3CCN(CCOCCN)CC3)CC2)C1=O)C(C)(C)CC(C)(C)CC(C)(C)C(C)(C)C.
What is the InChIKey of 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione?
The InChIKey is SDVASCXFTZRJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N6O4/c1-33(39(7,8)31-38(5,6)32-40(9,10)37(2,3)4)29-34-30-35(47)46(36(34)48)24-28-50-27-23-45-20-16-43(17-21-45)13-12-42-14-18-44(19-15-42)22-26-49-25-11-41/h34H,1,11-32,41H2,2-10H3.
What are the key properties of 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione?
1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione has a molecular weight of 705.09 g/mol, XLogP of 4.44, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]ethyl]-3-(3,3,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 176691298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).