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

C23H42N2O3S — CID 512848

IUPAC2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide
SMILESCCCCCCCCCN1C(=O)CC(SCCNC(=O)C(CC)CCCC)C1=O
InChIInChI=1S/C23H42N2O3S/c1-4-7-9-10-11-12-13-16-25-21(26)18-20(23(25)28)29-17-15-24-22(27)19(6-3)14-8-5-2/h19-20H,4-18H2,1-3H3,(H,24,27)
InChIKeyBNCTYHXYEMEQPV-UHFFFAOYSA-N
MW426.67 g/mol
LogP4.93
Rot. Bonds17

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

2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide (PubChem CID 512848) has the molecular formula C23H42N2O3S and a molecular weight of 426.67 g/mol. Its IUPAC name is 2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide.

Molecular Properties

Compound Name2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide
PubChem CID512848
Molecular FormulaC23H42N2O3S
Molecular Weight426.67 g/mol
Exact Mass426.29
IUPAC Name2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide
SMILESCCCCCCCCCN1C(=O)CC(SCCNC(=O)C(CC)CCCC)C1=O
InChIInChI=1S/C23H42N2O3S/c1-4-7-9-10-11-12-13-16-25-21(26)18-20(23(25)28)29-17-15-24-22(27)19(6-3)14-8-5-2/h19-20H,4-18H2,1-3H3,(H,24,27)
InChIKeyBNCTYHXYEMEQPV-UHFFFAOYSA-N
XLogP4.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.67
LogP ≤ 54.93
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-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide?
The IUPAC name of 2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide (CID 512848) is 2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide.
What is the SMILES notation for 2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide?
The canonical SMILES for 2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide is CCCCCCCCCN1C(=O)CC(SCCNC(=O)C(CC)CCCC)C1=O.
What is the InChIKey of 2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide?
The InChIKey is BNCTYHXYEMEQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O3S/c1-4-7-9-10-11-12-13-16-25-21(26)18-20(23(25)28)29-17-15-24-22(27)19(6-3)14-8-5-2/h19-20H,4-18H2,1-3H3,(H,24,27).
What are the key properties of 2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide?
2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide has a molecular weight of 426.67 g/mol, XLogP of 4.93, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]hexanamide is sourced from PubChem (CID 512848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).