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

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).