1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide

C40H80N6O5S6 — CID 159125349

IUPAC1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide
SMILESCC(=O)NN=C(C)C.CC1CC(=O)N(C)C1=O.CCCC(C)=CC(=O)O.CCCSSCC.CCSSC(C)(C)CC.CCSSC(C)CC.Cc1cn(C)nn1
InChIInChI=1S/C7H12O2.C7H16S2.C6H9NO2.C6H14S2.C5H10N2O.C5H12S2.C4H7N3/c1-3-4-6(2)5-7(8)9;1-5-7(3,4)9-8-6-2;1-4-3-5(8)7(2)6(4)9;1-4-6(3)8-7-5-2;1-4(2)6-7-5(3)8;1-3-5-7-6-4-2;1-4-3-7(2)6-5-4/h5H,3-4H2,1-2H3,(H,8,9);5-6H2,1-4H3;4H,3H2,1-2H3;6H,4-5H2,1-3H3;1-3H3,(H,7,8);3-5H2,1-2H3;3H,1-2H3
InChIKeyKGEZERBIQYYMFM-UHFFFAOYSA-N
MW917.52 g/mol
LogP12.03
Rot. Bonds16

About 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide

1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide (PubChem CID 159125349) has the molecular formula C40H80N6O5S6 and a molecular weight of 917.52 g/mol. Its IUPAC name is 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide
PubChem CID159125349
Molecular FormulaC40H80N6O5S6
Molecular Weight917.52 g/mol
Exact Mass916.45
IUPAC Name1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide
SMILESCC(=O)NN=C(C)C.CC1CC(=O)N(C)C1=O.CCCC(C)=CC(=O)O.CCCSSCC.CCSSC(C)(C)CC.CCSSC(C)CC.Cc1cn(C)nn1
InChIInChI=1S/C7H12O2.C7H16S2.C6H9NO2.C6H14S2.C5H10N2O.C5H12S2.C4H7N3/c1-3-4-6(2)5-7(8)9;1-5-7(3,4)9-8-6-2;1-4-3-5(8)7(2)6(4)9;1-4-6(3)8-7-5-2;1-4(2)6-7-5(3)8;1-3-5-7-6-4-2;1-4-3-7(2)6-5-4/h5H,3-4H2,1-2H3,(H,8,9);5-6H2,1-4H3;4H,3H2,1-2H3;6H,4-5H2,1-3H3;1-3H3,(H,7,8);3-5H2,1-2H3;3H,1-2H3
InChIKeyKGEZERBIQYYMFM-UHFFFAOYSA-N
XLogP12.03
TPSA146.85 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.52
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide?
The IUPAC name of 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide (CID 159125349) is 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide.
What is the SMILES notation for 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide?
The canonical SMILES for 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide is CC(=O)NN=C(C)C.CC1CC(=O)N(C)C1=O.CCCC(C)=CC(=O)O.CCCSSCC.CCSSC(C)(C)CC.CCSSC(C)CC.Cc1cn(C)nn1.
What is the InChIKey of 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide?
The InChIKey is KGEZERBIQYYMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C7H16S2.C6H9NO2.C6H14S2.C5H10N2O.C5H12S2.C4H7N3/c1-3-4-6(2)5-7(8)9;1-5-7(3,4)9-8-6-2;1-4-3-5(8)7(2)6(4)9;1-4-6(3)8-7-5-2;1-4(2)6-7-5(3)8;1-3-5-7-6-4-2;1-4-3-7(2)6-5-4/h5H,3-4H2,1-2H3,(H,8,9);5-6H2,1-4H3;4H,3H2,1-2H3;6H,4-5H2,1-3H3;1-3H3,(H,7,8);3-5H2,1-2H3;3H,1-2H3.
What are the key properties of 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide?
1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide has a molecular weight of 917.52 g/mol, XLogP of 12.03, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrrolidine-2,5-dione;1,4-dimethyltriazole;2-(ethyldisulfanyl)butane;2-(ethyldisulfanyl)-2-methylbutane;1-(ethyldisulfanyl)propane;3-methylhex-2-enoic acid;N-(propan-2-ylideneamino)acetamide is sourced from PubChem (CID 159125349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).