sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate

C41H60N7NaO15S3 — CID 157218602

About sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate

sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 157218602) has the molecular formula C41H60N7NaO15S3 and a molecular weight of 1010.16 g/mol. Its IUPAC name is sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

• Compound Name: sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
• PubChem CID: 157218602
• Molecular Formula: C41H60N7NaO15S3
• Molecular Weight: 1010.16 g/mol
• Exact Mass: 1009.32
• IUPAC Name: sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
• SMILES: CN.CNC(=O)CCCCCN1C(=O)C=CC1=O.CNC(=O)CCCCCN1C(=O)CC(SC)C1=O.CS.O=C(CCCCCN1C(=O)C=CC1=O)Oc1ccc(SOO[O-])cc1[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C16H16N2O9S.C12H20N2O3S.C11H16N2O3.CH5N.CH4S.Na/c19-14-7-8-15(20)17(14)9-3-1-2-4-16(21)25-13-6-5-11(28-27-26-24)10-12(13)18(22)23;1-13-10(15)6-4-3-5-7-14-11(16)8-9(18-2)12(14)17;1-12-9(14)5-3-2-4-8-13-10(15)6-7-11(13)16;2*1-2;/h5-8,10,24H,1-4,9H2;9H,3-8H2,1-2H3,(H,13,15);6-7H,2-5,8H2,1H3,(H,12,14);2H2,1H3;2H,1H3;/q;;;;;+1/p-1
• InChIKey: ASSFJOPZYOGMMY-UHFFFAOYSA-M
• XLogP: -0.66
• TPSA: 307.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.16
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The IUPAC name of sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 157218602) is sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate.

What is the SMILES notation for sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The canonical SMILES for sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate is CN.CNC(=O)CCCCCN1C(=O)C=CC1=O.CNC(=O)CCCCCN1C(=O)CC(SC)C1=O.CS.O=C(CCCCCN1C(=O)C=CC1=O)Oc1ccc(SOO[O-])cc1[N+](=O)[O-].[Na+].

What is the InChIKey of sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The InChIKey is ASSFJOPZYOGMMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2O9S.C12H20N2O3S.C11H16N2O3.CH5N.CH4S.Na/c19-14-7-8-15(20)17(14)9-3-1-2-4-16(21)25-13-6-5-11(28-27-26-24)10-12(13)18(22)23;1-13-10(15)6-4-3-5-7-14-11(16)8-9(18-2)12(14)17;1-12-9(14)5-3-2-4-8-13-10(15)6-7-11(13)16;2*1-2;/h5-8,10,24H,1-4,9H2;9H,3-8H2,1-2H3,(H,13,15);6-7H,2-5,8H2,1H3,(H,12,14);2H2,1H3;2H,1H3;/q;;;;;+1/p-1.

What are the key properties of sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?

sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 1010.16 g/mol, XLogP of -0.66, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 157218602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).