Chemical ID: 7161409

C[NH+](C)CCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccc(c(c3)Cl)Cl
Chemical ID:
7161409
Name [?]:
2-[2-(3,4-dichlorophenyl)-3-(hydroxy-phenyl-methylene)-4,5-dioxo-pyrrolidin-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C21H20Cl2N2O3/c1-24(2)10-11-25-18(14-8-9-15(22)16(23)12-14)17(20(27)21(25)28)19(26)13-6-4-3-5-7-13/h3-9,12,18,26H,10-11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,13,12,14,11,15,22,23,4,5,26,10,21,24,25,8,7,9,17,19,28,27,2,6,16,18,20/E:(1,2)(4,5)(6,7)/rA:28cCN+CCCNCCCCCCCCCOCOCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s9;s8;d17;s6s17;d19;s7;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21Cl2N2O3+
All Atoms:49
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:-22.9793
Area:576.454
Solvation:-37.3906
Coulombic:-12.4493
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:420.309
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.65
LogP (Chemaxon):0.0

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Descriptor Annotations

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