(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium

C47H60Cl2N5O17PS2 — CID 173262713

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium (PubChem CID 173262713) has the molecular formula C47H60Cl2N5O17PS2 and a molecular weight of 1133.03 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium.

Molecular Properties

• Compound Name: (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
• PubChem CID: 173262713
• Molecular Formula: C47H60Cl2N5O17PS2
• Molecular Weight: 1133.03 g/mol
• Exact Mass: 1131.25
• IUPAC Name: (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
• SMILES: CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.C[S+](C)C.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C15H22ClNO2.C14H13NO7S.C12H9ClN2O3.C3H8NO5P.C3H9S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;1-7H,14H2;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
• InChIKey: YIHWTBVNRUJXID-UHFFFAOYSA-M
• XLogP: 6.56
• TPSA: 346.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.03
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium?

The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium (CID 173262713) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium.

What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium?

The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium is CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.C[S+](C)C.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)([O-])O.

What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium?

The InChIKey is YIHWTBVNRUJXID-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22ClNO2.C14H13NO7S.C12H9ClN2O3.C3H8NO5P.C3H9S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3;1-7H,14H2;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-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium?

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium has a molecular weight of 1133.03 g/mol, XLogP of 6.56, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium is sourced from PubChem (CID 173262713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).