Chemical ID: 7184663

CCCOc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Br
Chemical ID:
7184663
Name [?]:
2-[2-(3-bromophenyl)-4,5-dioxo-3-(4-propoxybenzoyl)-pyrrolidin-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Br
InChi [?]:
InChI=1/C24H27BrN2O4/c1-4-14-31-19-10-8-16(9-11-19)22(28)20-21(17-6-5-7-18(25)15-17)27(13-12-26(2)3)24(30)23(20)29/h5-11,15,20-21H,4,12-14H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,24,2,27,26,28,7,9,6,10,21,20,3,30,8,25,29,5,13,14,11,18,16,31,22,15,12,19,17,4/E:(2,3)(8,9)(10,11)/rA:31cCCCOCCCCCCCOCCNCOCOCCN+CCCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H28BrN2O4+
All Atoms:59
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:-22.6003
Area:659.295
Solvation:-39.0827
Coulombic:-9.01673
Bond Count [?]
All:33
Single:24
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:488.394
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.35
LogP (Chemaxon):4.19

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Descriptor Annotations

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