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Chemical ID: 5651640

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4Cl)Cl)[O-]

Chemical ID:

5651640

Name [?]:

[2-(2,4-dichlorophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4Cl)Cl)[O-]

InChi [?]:

InChI=1/C26H28Cl2N2O5/c1-16-14-17(4-7-21(16)34-2)24(31)22-23(19-6-5-18(27)15-20(19)28)30(26(33)25(22)32)9-3-8-29-10-12-35-13-11-29/h4-7,14-15,23,31H,3,8-13H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,9,19,5,29,28,6,20,18,22,26,23,25,3,31,2,4,30,27,32,7,11,12,10,16,14,34,33,21,13,35,17,15,8,24/E:(10,11)(12,13)/rA:35cCCCCCCCOCCCCNCOCOCCCN+CCOCCCCCCCCClClO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s22;s23;s24;s21s25;s12;s27;d28;s29;d30;d27s31;s32;s30;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈Cl₂N₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.8033
Area:	705.027
Solvation:	-58.429
Coulombic:	-16.9144

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	519.416
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.75
LogP (Chemaxon):	0.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value