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Chemical ID: 5687728

COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4Cl)Cl)[O-]

Chemical ID:

5687728

Name [?]:

[2-(2,4-dichlorophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxyphenyl)-methanolate

SMILES [?]:

COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4Cl)Cl)[O-]

InChi [?]:

InChI=1/C24H24Cl2N2O5/c1-32-17-5-2-15(3-6-17)22(29)20-21(18-7-4-16(25)14-19(18)26)28(24(31)23(20)30)9-8-27-10-12-33-13-11-27/h2-7,14,21,29H,8-13H2,1H3

InChi Info:

AuxInfo=1/1/N:1,5,7,27,4,8,26,18,17,20,24,21,23,29,6,28,3,25,30,10,11,9,15,13,32,31,19,12,33,16,14,2,22/E:(2,3)(5,6)(10,11)(12,13)/rA:33cCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCClClO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;s12;d13;s10s13;d15;s12;s17;s18;s19;s20;s21;s22;s19s23;s11;s25;d26;s27;d28;d25s29;s30;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄Cl₂N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.1049
Area:	650.926
Solvation:	-56.378
Coulombic:	-18.0298

Bond Count [?]

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

Chemical Properties

Molecular Weight:	491.363
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.17
LogP (Chemaxon):	0.75

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