(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium

C45H61ClF3N4O13PS — CID 173260498

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium (PubChem CID 173260498) has the molecular formula C45H61ClF3N4O13PS and a molecular weight of 1021.49 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium.

Molecular Properties

• Compound Name: (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium
• PubChem CID: 173260498
• Molecular Formula: C45H61ClF3N4O13PS
• Molecular Weight: 1021.49 g/mol
• Exact Mass: 1020.33
• IUPAC Name: (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium
• SMILES: CCOCN(C(=O)CCl)c1c(C)cccc1CC.CCc1ccc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc2)c(OC(C)C(=O)OC)c1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C25H25F3N2O6.C14H20ClNO2.C3H8NO5P.C3H9S/c1-5-16-6-7-17(20(12-16)36-15(2)23(32)34-4)14-35-19-10-8-18(9-11-19)30-22(31)13-21(25(26,27)28)29(3)24(30)33;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-13,15H,5,14H2,1-4H3;6-8H,4-5,9-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
• InChIKey: BESRKJWGXWJMLH-UHFFFAOYSA-M
• XLogP: 5.42
• TPSA: 227.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.49
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium?

The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium (CID 173260498) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium.

What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium?

The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium is CCOCN(C(=O)CCl)c1c(C)cccc1CC.CCc1ccc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc2)c(OC(C)C(=O)OC)c1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.

What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium?

The InChIKey is BESRKJWGXWJMLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25F3N2O6.C14H20ClNO2.C3H8NO5P.C3H9S/c1-5-16-6-7-17(20(12-16)36-15(2)23(32)34-4)14-35-19-10-8-18(9-11-19)30-22(31)13-21(25(26,27)28)29(3)24(30)33;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-13,15H,5,14H2,1-4H3;6-8H,4-5,9-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1.

What are the key properties of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium?

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium has a molecular weight of 1021.49 g/mol, XLogP of 5.42, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate;trimethylsulfanium is sourced from PubChem (CID 173260498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).