2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium

C42H63Cl3N9O10PS — CID 173259974

About 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium

2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium (PubChem CID 173259974) has the molecular formula C42H63Cl3N9O10PS and a molecular weight of 1023.42 g/mol. Its IUPAC name is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium.

Molecular Properties

• Compound Name: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium
• PubChem CID: 173259974
• Molecular Formula: C42H63Cl3N9O10PS
• Molecular Weight: 1023.42 g/mol
• Exact Mass: 1021.32
• IUPAC Name: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium
• SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[S+](C)C.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C15H22ClNO2.C12H9ClN2O3.C9H16ClN5.C3H8NO5P.C3H9S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-8,12H,5,9-10H2,1-4H3;1-7H,14H2;5H2,1-4H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
• InChIKey: NEPANRMPXMRCAC-UHFFFAOYSA-M
• XLogP: 7.61
• TPSA: 280.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.42
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium?

The IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium (CID 173259974) is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium.

What is the SMILES notation for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium?

The canonical SMILES for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium is CCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[S+](C)C.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)([O-])O.

What is the InChIKey of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium?

The InChIKey is NEPANRMPXMRCAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22ClNO2.C12H9ClN2O3.C9H16ClN5.C3H8NO5P.C3H9S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-8,12H,5,9-10H2,1-4H3;1-7H,14H2;5H2,1-4H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1.

What are the key properties of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium?

2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium has a molecular weight of 1023.42 g/mol, XLogP of 7.61, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium is sourced from PubChem (CID 173259974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).