3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)

C46H70N9O15S6W3- — CID 160906190

IUPAC3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)
SMILESCN.CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.CNC(=O)C1CCC(CN2C(=O)CC(SC)C2=O)CC1.CS.O=C(OC1C(=O)CC(S(=O)(=O)[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[3H]N=[W]=S.[3H]N=[W]=S.[3H]N=[W]=S
InChIInChI=1S/C17H19NO9S.C14H22N2O3S.C13H18N2O3.CH5N.CH4S.3HN.3S.3W/c19-11-7-12(28(24,25)26)15(22)16(11)27-17(23)10-3-1-9(2-4-10)8-18-13(20)5-6-14(18)21;1-15-13(18)10-5-3-9(4-6-10)8-16-12(17)7-11(20-2)14(16)19;1-14-13(18)10-4-2-9(3-5-10)8-15-11(16)6-7-12(15)17;2*1-2;;;;;;;;;/h5-6,9-10,12,16H,1-4,7-8H2,(H,24,25,26);9-11H,3-8H2,1-2H3,(H,15,18);6-7,9-10H,2-5,8H2,1H3,(H,14,18);2H2,1H3;2H,1H3;3*1H;;;;;;/p-1/i;;;;;3*1T;;;;;;
InChIKeyPHCLHGDSTKTQLP-PYZGKMJMSA-M
MW1739.06 g/mol
LogP3.53
Rot. Bonds12

About 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)

3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten) (PubChem CID 160906190) has the molecular formula C46H70N9O15S6W3- and a molecular weight of 1739.06 g/mol. Its IUPAC name is 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten).

Molecular Properties

Compound Name3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)
PubChem CID160906190
Molecular FormulaC46H70N9O15S6W3-
Molecular Weight1739.06 g/mol
Exact Mass1738.21
IUPAC Name3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)
SMILESCN.CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.CNC(=O)C1CCC(CN2C(=O)CC(SC)C2=O)CC1.CS.O=C(OC1C(=O)CC(S(=O)(=O)[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[3H]N=[W]=S.[3H]N=[W]=S.[3H]N=[W]=S
InChIInChI=1S/C17H19NO9S.C14H22N2O3S.C13H18N2O3.CH5N.CH4S.3HN.3S.3W/c19-11-7-12(28(24,25)26)15(22)16(11)27-17(23)10-3-1-9(2-4-10)8-18-13(20)5-6-14(18)21;1-15-13(18)10-5-3-9(4-6-10)8-16-12(17)7-11(20-2)14(16)19;1-14-13(18)10-4-2-9(3-5-10)8-15-11(16)6-7-12(15)17;2*1-2;;;;;;;;;/h5-6,9-10,12,16H,1-4,7-8H2,(H,24,25,26);9-11H,3-8H2,1-2H3,(H,15,18);6-7,9-10H,2-5,8H2,1H3,(H,14,18);2H2,1H3;2H,1H3;3*1H;;;;;;/p-1/i;;;;;3*1T;;;;;;
InChIKeyPHCLHGDSTKTQLP-PYZGKMJMSA-M
XLogP3.53
TPSA385.55 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001739.06
LogP ≤ 53.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten) with MolForge

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Related Compounds

CID 160834733
CID 160834733
1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
bis(1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione);1-ethylpyrrole-2,5-dione;methanethiol
CID 161259143
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54540677
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide
CID 89404221
(2,5-dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
methanethiol;1-(2-methylpropyl)-3-methylsulfanylpyrrolidine-2,5-dione;1-(2-methylpropyl)pyrrole-2,5-dione
CID 158574620
methanethiol;3-methylsulfanyl-1-propylpyrrolidine-2,5-dione;1-propylpyrrole-2,5-dione
CID 158664345
(2,5-dioxopyrrolidin-3-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 67940073
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)?
The IUPAC name of 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten) (CID 160906190) is 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten).
What is the SMILES notation for 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)?
The canonical SMILES for 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten) is CN.CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.CNC(=O)C1CCC(CN2C(=O)CC(SC)C2=O)CC1.CS.O=C(OC1C(=O)CC(S(=O)(=O)[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[3H]N=[W]=S.[3H]N=[W]=S.[3H]N=[W]=S.
What is the InChIKey of 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)?
The InChIKey is PHCLHGDSTKTQLP-PYZGKMJMSA-M. The full InChI is InChI=1S/C17H19NO9S.C14H22N2O3S.C13H18N2O3.CH5N.CH4S.3HN.3S.3W/c19-11-7-12(28(24,25)26)15(22)16(11)27-17(23)10-3-1-9(2-4-10)8-18-13(20)5-6-14(18)21;1-15-13(18)10-5-3-9(4-6-10)8-16-12(17)7-11(20-2)14(16)19;1-14-13(18)10-4-2-9(3-5-10)8-15-11(16)6-7-12(15)17;2*1-2;;;;;;;;;/h5-6,9-10,12,16H,1-4,7-8H2,(H,24,25,26);9-11H,3-8H2,1-2H3,(H,15,18);6-7,9-10H,2-5,8H2,1H3,(H,14,18);2H2,1H3;2H,1H3;3*1H;;;;;;/p-1/i;;;;;3*1T;;;;;;.
What are the key properties of 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)?
3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten) has a molecular weight of 1739.06 g/mol, XLogP of 3.53, 12 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten) is sourced from PubChem (CID 160906190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).