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Chemical ID: 7155190

CCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4ccc(c(c4)OC)OC)O

Chemical ID:

7155190

Name [?]:

5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-2-methyl-phenyl)-hydroxy-methylene]-1-(1H-pyridin-5-ylmethyl)pyrrolidine-2,3-dione

SMILES [?]:

CCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4ccc(c(c4)OC)OC)O

InChi [?]:

InChI=1/C28H28N2O6/c1-5-36-20-9-10-21(17(2)13-20)26(31)24-25(19-8-11-22(34-3)23(14-19)35-4)30(28(33)27(24)32)16-18-7-6-12-29-15-18/h6-15,25,31H,5,16H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,10,35,33,2,22,21,27,5,6,28,23,9,31,25,19,8,20,26,4,7,29,30,12,13,11,17,15,24,14,36,18,16,34,32,3/rA:36cCCOCCCCCCCCCCNCOCOCCCCCN+CCCCCCCOCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;d21;s22;d23;d20s24;s13;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₂O₆₊
All Atoms:	65
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-25.8678
Area:	667.703
Solvation:	-42.5603
Coulombic:	-53.7884

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.54
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.35
LogP (Chemaxon):	1.96

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value