(carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium

C34H38Cl4N7O14PS2 — CID 173262543

About (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium (PubChem CID 173262543) has the molecular formula C34H38Cl4N7O14PS2 and a molecular weight of 1005.63 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium.

Molecular Properties

• Compound Name: (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium
• PubChem CID: 173262543
• Molecular Formula: C34H38Cl4N7O14PS2
• Molecular Weight: 1005.63 g/mol
• Exact Mass: 1003.04
• IUPAC Name: (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium
• SMILES: COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C14H13Cl2N5O4S.C14H9Cl2NO5.C3H8NO5P.C3H9S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14;1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4-6,20H,1-3H3;2-7H,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
• InChIKey: ZTQRKVVOLOPMIA-UHFFFAOYSA-M
• XLogP: 5.70
• TPSA: 296.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?

The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium (CID 173262543) is (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium.

What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?

The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium is COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.

What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?

The InChIKey is ZTQRKVVOLOPMIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13Cl2N5O4S.C14H9Cl2NO5.C3H8NO5P.C3H9S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14;1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4-6,20H,1-3H3;2-7H,1H3;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;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?

(carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium has a molecular weight of 1005.63 g/mol, XLogP of 5.70, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium is sourced from PubChem (CID 173262543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).