Chemical ID: 5679798

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)Br)[O-])C(=O)C1=O)c3ccc(cc3)Cl
Chemical ID:
5679798
Name [?]:
(4-bromophenyl)-[2-(4-chlorophenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)Br)[O-])C(=O)C1=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H22BrClN2O3/c1-25(2)12-3-13-26-19(14-6-10-17(24)11-7-14)18(21(28)22(26)29)20(27)15-4-8-16(23)9-5-15/h4-11,19,27H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,5,12,16,24,28,13,15,25,27,4,6,23,11,14,26,9,8,10,19,21,17,29,2,7,18,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29cCN+CCCCNCCCCCCCCCBrO-COCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s7s19;d21;s8;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22BrClN2O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:-41.717
Area:606.172
Solvation:-56.8713
Coulombic:-3.82952
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:477.778
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.19
LogP (Chemaxon):-0.17

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Descriptor Annotations

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