(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium

C39H57Cl4F3N11O9PS — CID 173262411

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium
SMILESCCNc1nc(Cl)nc(NC(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[S+](C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H22ClNO2.C10H5Cl2F3N4O2.C8H14ClN5.C3H8NO5P.C3H9S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-8,12H,5,9-10H2,1-4H3;1-3H,16H2;5H,4H2,1-3H3,(H2,10,11,12,13,14);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyGBFNHYAMHYZSJR-UHFFFAOYSA-M
MW1085.80 g/mol
LogP7.29
Rot. Bonds16

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium (PubChem CID 173262411) has the molecular formula C39H57Cl4F3N11O9PS and a molecular weight of 1085.80 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium
PubChem CID173262411
Molecular FormulaC39H57Cl4F3N11O9PS
Molecular Weight1085.80 g/mol
Exact Mass1083.25
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium
SMILESCCNc1nc(Cl)nc(NC(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[S+](C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H22ClNO2.C10H5Cl2F3N4O2.C8H14ClN5.C3H8NO5P.C3H9S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-8,12H,5,9-10H2,1-4H3;1-3H,16H2;5H,4H2,1-3H3,(H2,10,11,12,13,14);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyGBFNHYAMHYZSJR-UHFFFAOYSA-M
XLogP7.29
TPSA288.94 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001085.80
LogP ≤ 57.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

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Related Compounds

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;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173260465
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-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173262167
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid
CID 173261299
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide;2-(phosphonomethylamino)acetic acid
CID 173260215
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
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173261509
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium
CID 173260747
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium
CID 173260472
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
CID 173260239
(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;trimethylsulfanium
CID 173260172
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-(phosphonomethylamino)acetic acid
CID 173262836
(carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium
CID 173260898

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;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium (CID 173262411) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium is CCNc1nc(Cl)nc(NC(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[S+](C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.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;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium?
The InChIKey is GBFNHYAMHYZSJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22ClNO2.C10H5Cl2F3N4O2.C8H14ClN5.C3H8NO5P.C3H9S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h6-8,12H,5,9-10H2,1-4H3;1-3H,16H2;5H,4H2,1-3H3,(H2,10,11,12,13,14);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;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium has a molecular weight of 1085.80 g/mol, XLogP of 7.29, 16 rotatable bonds, 6 hydrogen bond donors, and 16 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;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium is sourced from PubChem (CID 173262411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).