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Chemical ID: 5653826

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3Cl)Cl)[O-]

Chemical ID:

5653826

Name [?]:

[2-(2,4-dichlorophenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3Cl)Cl)[O-]

InChi [?]:

InChI=1/C24H26Cl2N2O4/c1-14-12-15(6-9-19(14)32-4)22(29)20-21(17-8-7-16(25)13-18(17)26)28(24(31)23(20)30)11-5-10-27(2)3/h6-9,12-13,21,29H,5,10-11H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,22,23,9,19,5,26,25,6,20,18,3,28,2,4,27,24,29,7,11,12,10,16,14,31,30,21,13,32,17,15,8/E:(2,3)/rA:32cCCCCCCCOCCCCNCOCOCCCN+CCCCCCCCClClO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s21;s12;s24;d25;s26;d27;d24s28;s29;s27;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆Cl₂N₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.0197
Area:	661.816
Solvation:	-57.5651
Coulombic:	-11.0904

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	477.38
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.15
LogP (Chemaxon):	-0.13

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value