(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium

C50H64Cl4F3N4O17PS — CID 173259941

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
SMILESCC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CCc1cccc(CC)c1N(COC)C(=O)CCl.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C19H15ClF3NO7.C14H20ClNO2.C11H13Cl2NO3.C3H8NO5P.C3H9S/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4-10H,3H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;3-5,8-9H,6H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyVIUZGGUZLUSPEY-UHFFFAOYSA-M
MW1254.92 g/mol
LogP9.53
Rot. Bonds19

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium (PubChem CID 173259941) has the molecular formula C50H64Cl4F3N4O17PS and a molecular weight of 1254.92 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
PubChem CID173259941
Molecular FormulaC50H64Cl4F3N4O17PS
Molecular Weight1254.92 g/mol
Exact Mass1252.24
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
SMILESCC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CCc1cccc(CC)c1N(COC)C(=O)CCl.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C19H15ClF3NO7.C14H20ClNO2.C11H13Cl2NO3.C3H8NO5P.C3H9S/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4-10H,3H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;3-5,8-9H,6H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyVIUZGGUZLUSPEY-UHFFFAOYSA-M
XLogP9.53
TPSA286.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.92
LogP ≤ 59.53
H-Bond Donors ≤ 53
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium (CID 173259941) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium is CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CCc1cccc(CC)c1N(COC)C(=O)CCl.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium?
The InChIKey is VIUZGGUZLUSPEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15ClF3NO7.C14H20ClNO2.C11H13Cl2NO3.C3H8NO5P.C3H9S/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4-10H,3H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;3-5,8-9H,6H2,1-2H3;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-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium has a molecular weight of 1254.92 g/mol, XLogP of 9.53, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium is sourced from PubChem (CID 173259941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).