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

C27H41Cl2N8O8PS — CID 173261505

About 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;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-6-nitro-3-phenoxyaniline;trimethylsulfanium (PubChem CID 173261505) has the molecular formula C27H41Cl2N8O8PS and a molecular weight of 739.62 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-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-6-nitro-3-phenoxyaniline;trimethylsulfanium
• PubChem CID: 173261505
• Molecular Formula: C27H41Cl2N8O8PS
• Molecular Weight: 739.62 g/mol
• Exact Mass: 738.19
• IUPAC Name: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium
• SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1.C[S+](C)C.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C12H9ClN2O3.C9H16ClN5.C3H8NO5P.C3H9S/c13-11-10(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/h1-7H,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: YHZZTANPESNSRN-UHFFFAOYSA-M
• XLogP: 4.45
• TPSA: 250.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'phosphor', '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-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-6-nitro-3-phenoxyaniline;trimethylsulfanium (CID 173261505) is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;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-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-6-nitro-3-phenoxyaniline;trimethylsulfanium is CCNc1nc(Cl)nc(NC(C)(C)C)n1.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-6-nitro-3-phenoxyaniline;trimethylsulfanium?

The InChIKey is YHZZTANPESNSRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9ClN2O3.C9H16ClN5.C3H8NO5P.C3H9S/c13-11-10(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/h1-7H,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-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-6-nitro-3-phenoxyaniline;trimethylsulfanium has a molecular weight of 739.62 g/mol, XLogP of 4.45, 10 rotatable bonds, 6 hydrogen bond donors, and 13 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-6-nitro-3-phenoxyaniline;trimethylsulfanium is sourced from PubChem (CID 173261505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).