Chemical ID: 7174729

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Br)O
Chemical ID:
7174729
Name [?]:
3-[2-(3-bromophenyl)-3-[hydroxy-(p-tolyl)methylene]-4,5-dioxo-pyrrolidin-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Br)O
InChi [?]:
InChI=1/C23H25BrN2O3/c1-15-8-10-16(11-9-15)21(27)19-20(17-6-4-7-18(24)14-17)26(23(29)22(19)28)13-5-12-25(2)3/h4,6-11,14,20,27H,5,12-13H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,21,24,17,23,25,3,7,4,6,18,16,27,2,5,22,26,9,10,8,14,12,28,19,11,29,15,13/E:(2,3)(8,9)(10,11)/rA:29cCCCCCCCCCCNCOCOCCCN+CCCCCCCCBrO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26BrN2O3+
All Atoms:55
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:-21.1283
Area:612.011
Solvation:-36.4286
Coulombic:-13.8566
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:458.368
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.0
LogP (Chemaxon):-0.02

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