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Chemical ID: 7137675

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)O)O

Chemical ID:

7137675

Name [?]:

4-[hydroxy-(4-methoxy-3-methyl-phenyl)-methylene]-5-(4-hydroxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]pyrrolidine-2,3-dione

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)O)O

InChi [?]:

InChI=1/C25H28N2O6/c1-16-15-18(5-8-20(16)32-2)23(29)21-22(17-3-6-19(28)7-4-17)27(25(31)24(21)30)10-9-26-11-13-33-14-12-26/h3-8,15,22,28-29H,9-14H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,9,27,31,5,28,30,6,19,18,21,25,22,24,3,2,26,4,29,7,11,12,10,16,14,20,13,32,33,17,15,8,23/E:(3,4)(6,7)(11,12)(13,14)/rA:33cCCCCCCCOCCCCNCOCOCCN+CCOCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s22;s23;s20s24;s12;s26;d27;s28;d29;d26s30;s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₂O₆₊
All Atoms:	62
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-24.7517
Area:	660.944
Solvation:	-41.2753
Coulombic:	-38.6039

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.508
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	1.74
LogP (Chemaxon):	0.33

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value