Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate
C113H173BrFN17NaO15PdS4- — CID 159419938
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate
SMILESC.C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CC)CC1)NC2=O.CCC1CCC(C2=NC3(CCN(S(=O)(=O)/C=C/c4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1.CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1.CCc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CC)CC2)NC3=O)c(C)c1.CCc1cc(C)c(Br)c(C)c1.CF.N#C[O-].[2H]C.[CH3-].[Na+].[Pd]
InChIInChI=1S/C27H41N5O4S.C27H39N5O4S.C27H39N3O3S.C17H27N3O3S.C10H13Br.CH3F.CHNO.2CH4.CH3.Na.Pd/c2*1-5-20-6-8-21(9-7-20)24-29-25(33)27(30-24)11-13-32(14-12-27)37(35,36)15-10-23-18(2)16-22(17-19(23)3)31(4)26(28)34;1-5-21-7-9-23(10-8-21)25-28-26(31)27(29-25)12-14-30(15-13-27)34(32,33)16-11-24-19(3)17-22(6-2)18-20(24)4;1-3-13-5-7-14(8-6-13)15-18-16(21)17(19-15)9-11-20(12-10-17)24(22,23)4-2;1-4-9-5-7(2)10(11)8(3)6-9;1-2;2-1-3;;;;;/h16-17,20-21H,5-15H2,1-4H3,(H2,28,34)(H,29,30,33);10,15-17,20-21H,5-9,11-14H2,1-4H3,(H2,28,34)(H,29,30,33);11,16-18,21,23H,5-10,12-15H2,1-4H3,(H,28,29,31);4,13-14H,2-3,5-12H2,1H3,(H,18,19,21);5-6H,4H2,1-3H3;1H3;3H;2*1H4;1H3;;/q;;;;;;;;;-1;+1;/p-1/b;15-10+;16-11+;;;;;;;;;/i;;;;;;;1D;;;;
InChIKeySDFICDSUXBSMME-XEWDXPTNSA-M
MW2367.32 g/mol
LogP15.52
Rot. Bonds24
About Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate
Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate (PubChem CID 159419938) has the molecular formula C113H173BrFN17NaO15PdS4- and a molecular weight of 2367.32 g/mol. Its IUPAC name is sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate.
Molecular Properties
| Compound Name | Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate |
|---|---|
| PubChem CID | 159419938 |
| Molecular Formula | C113H173BrFN17NaO15PdS4- |
| Molecular Weight | 2367.32 g/mol |
| Exact Mass | 2364.03 |
| IUPAC Name | sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate |
| SMILES | C.C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CC)CC1)NC2=O.CCC1CCC(C2=NC3(CCN(S(=O)(=O)/C=C/c4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1.CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1.CCc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CC)CC2)NC3=O)c(C)c1.CCc1cc(C)c(Br)c(C)c1.CF.N#C[O-].[2H]C.[CH3-].[Na+].[Pd] |
| InChI | InChI=1S/C27H41N5O4S.C27H39N5O4S.C27H39N3O3S.C17H27N3O3S.C10H13Br.CH3F.CHNO.2CH4.CH3.Na.Pd/c2*1-5-20-6-8-21(9-7-20)24-29-25(33)27(30-24)11-13-32(14-12-27)37(35,36)15-10-23-18(2)16-22(17-19(23)3)31(4)26(28)34;1-5-21-7-9-23(10-8-21)25-28-26(31)27(29-25)12-14-30(15-13-27)34(32,33)16-11-24-19(3)17-22(6-2)18-20(24)4;1-3-13-5-7-14(8-6-13)15-18-16(21)17(19-15)9-11-20(12-10-17)24(22,23)4-2;1-4-9-5-7(2)10(11)8(3)6-9;1-2;2-1-3;;;;;/h16-17,20-21H,5-15H2,1-4H3,(H2,28,34)(H,29,30,33);10,15-17,20-21H,5-9,11-14H2,1-4H3,(H2,28,34)(H,29,30,33);11,16-18,21,23H,5-10,12-15H2,1-4H3,(H,28,29,31);4,13-14H,2-3,5-12H2,1H3,(H,18,19,21);5-6H,4H2,1-3H3;1H3;3H;2*1H4;1H3;;/q;;;;;;;;;-1;+1;/p-1/b;15-10+;16-11+;;;;;;;;;/i;;;;;;;1D;;;; |
| InChIKey | SDFICDSUXBSMME-XEWDXPTNSA-M |
| XLogP | 15.52 |
| TPSA | 454.87 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 153 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2367.32 |
| LogP ≤ 5 | 15.52 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate?
The IUPAC name of Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate (CID 159419938) is sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate.
What is the SMILES notation for Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate?
The canonical SMILES for Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate is C.C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CC)CC1)NC2=O.CCC1CCC(C2=NC3(CCN(S(=O)(=O)/C=C/c4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1.CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1.CCc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CC)CC2)NC3=O)c(C)c1.CCc1cc(C)c(Br)c(C)c1.CF.N#C[O-].[2H]C.[CH3-].[Na+].[Pd].
What is the InChIKey of Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate?
The InChIKey is SDFICDSUXBSMME-XEWDXPTNSA-M. The full InChI is InChI=1S/C27H41N5O4S.C27H39N5O4S.C27H39N3O3S.C17H27N3O3S.C10H13Br.CH3F.CHNO.2CH4.CH3.Na.Pd/c2*1-5-20-6-8-21(9-7-20)24-29-25(33)27(30-24)11-13-32(14-12-27)37(35,36)15-10-23-18(2)16-22(17-19(23)3)31(4)26(28)34;1-5-21-7-9-23(10-8-21)25-28-26(31)27(29-25)12-14-30(15-13-27)34(32,33)16-11-24-19(3)17-22(6-2)18-20(24)4;1-3-13-5-7-14(8-6-13)15-18-16(21)17(19-15)9-11-20(12-10-17)24(22,23)4-2;1-4-9-5-7(2)10(11)8(3)6-9;1-2;2-1-3;;;;;/h16-17,20-21H,5-15H2,1-4H3,(H2,28,34)(H,29,30,33);10,15-17,20-21H,5-9,11-14H2,1-4H3,(H2,28,34)(H,29,30,33);11,16-18,21,23H,5-10,12-15H2,1-4H3,(H,28,29,31);4,13-14H,2-3,5-12H2,1H3,(H,18,19,21);5-6H,4H2,1-3H3;1H3;3H;2*1H4;1H3;;/q;;;;;;;;;-1;+1;/p-1/b;15-10+;16-11+;;;;;;;;;/i;;;;;;;1D;;;;.
What are the key properties of Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate?
Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate has a molecular weight of 2367.32 g/mol, XLogP of 15.52, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;2-bromo-5-ethyl-1,3-dimethylbenzene;carbanide;deuteriomethane;8-ethenylsulfonyl-2-(4-ethylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(4-ethylcyclohexyl)-8-[(E)-2-(4-ethyl-2,6-dimethylphenyl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;1-[4-[(E)-2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea;1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea;fluoromethane;methane;palladium;cyanate is sourced from PubChem (CID 159419938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159419938 — identifiers, structure, computed properties (public domain)
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