2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide

C23H40N2O3S — CID 22893959

IUPAC2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide
SMILESC=C(NC(=O)C(CC)CCCC)SC1CC(=O)N(CCCCCCCCC)C1=O
InChIInChI=1S/C23H40N2O3S/c1-5-8-10-11-12-13-14-16-25-21(26)17-20(23(25)28)29-18(4)24-22(27)19(7-3)15-9-6-2/h19-20H,4-17H2,1-3H3,(H,24,27)
InChIKeyYTHFKAXCPJXOGD-UHFFFAOYSA-N
MW424.65 g/mol
LogP5.40
Rot. Bonds16

About 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide

2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide (PubChem CID 22893959) has the molecular formula C23H40N2O3S and a molecular weight of 424.65 g/mol. Its IUPAC name is 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide.

Molecular Properties

Compound Name2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide
PubChem CID22893959
Molecular FormulaC23H40N2O3S
Molecular Weight424.65 g/mol
Exact Mass424.28
IUPAC Name2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide
SMILESC=C(NC(=O)C(CC)CCCC)SC1CC(=O)N(CCCCCCCCC)C1=O
InChIInChI=1S/C23H40N2O3S/c1-5-8-10-11-12-13-14-16-25-21(26)17-20(23(25)28)29-18(4)24-22(27)19(7-3)15-9-6-2/h19-20H,4-17H2,1-3H3,(H,24,27)
InChIKeyYTHFKAXCPJXOGD-UHFFFAOYSA-N
XLogP5.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide?
The IUPAC name of 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide (CID 22893959) is 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide.
What is the SMILES notation for 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide?
The canonical SMILES for 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide is C=C(NC(=O)C(CC)CCCC)SC1CC(=O)N(CCCCCCCCC)C1=O.
What is the InChIKey of 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide?
The InChIKey is YTHFKAXCPJXOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3S/c1-5-8-10-11-12-13-14-16-25-21(26)17-20(23(25)28)29-18(4)24-22(27)19(7-3)15-9-6-2/h19-20H,4-17H2,1-3H3,(H,24,27).
What are the key properties of 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide?
2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide has a molecular weight of 424.65 g/mol, XLogP of 5.40, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethenyl]hexanamide is sourced from PubChem (CID 22893959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).