N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)

C48H35F12GdN2O8S4 — CID 139049263

IUPACN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.[Gd+3]
InChIInChI=1S/C16H19N2.4C8H5F3O2S.Gd/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;4*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h4-13H,1-3H3;4*1-4,13H;/q+1;;;;;+3/p-4/b;4*7-4-;
InChIKeyUVQNXZQUTXIARK-MCZOVQBCSA-J
MW1281.31 g/mol
LogP9.70
Rot. Bonds11

About N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)

N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) (PubChem CID 139049263) has the molecular formula C48H35F12GdN2O8S4 and a molecular weight of 1281.31 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate).

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)
PubChem CID139049263
Molecular FormulaC48H35F12GdN2O8S4
Molecular Weight1281.31 g/mol
Exact Mass1281.03
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.[Gd+3]
InChIInChI=1S/C16H19N2.4C8H5F3O2S.Gd/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;4*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h4-13H,1-3H3;4*1-4,13H;/q+1;;;;;+3/p-4/b;4*7-4-;
InChIKeyUVQNXZQUTXIARK-MCZOVQBCSA-J
XLogP9.70
TPSA167.64 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.31
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
N,N,N',N'-tetramethylethane-1,2-diamine;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;(E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;zinc
CID 178186212
N,N,N',N'-tetramethylethane-1,2-diamine;bis((E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one);zinc
CID 172913454
3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol
CID 139082913
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpenta-1,4-dien-3-one
CID 52937238
N-[[4-(dimethylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 773960
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024
europium(3+);tris((Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate)
CID 5488991
sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
CID 167420353

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) (CID 139049263) is N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate).
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) is CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.[Gd+3].
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)?
The InChIKey is UVQNXZQUTXIARK-MCZOVQBCSA-J. The full InChI is InChI=1S/C16H19N2.4C8H5F3O2S.Gd/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;4*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h4-13H,1-3H3;4*1-4,13H;/q+1;;;;;+3/p-4/b;4*7-4-;.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)?
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) has a molecular weight of 1281.31 g/mol, XLogP of 9.70, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;gadolinium(3+);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) is sourced from PubChem (CID 139049263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).