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Chemical ID: 7156228
Chemical ID:
7156228
Name [?]:
2-[2-(3-bromophenyl)-4-hydroxy-3-(4-isopropoxybenzoyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CC[NH+](C)C)O
InChi [?]:
InChI=1/C24H27BrN2O4/c1-15(2)31-19-10-8-16(9-11-19)22(28)20-21(17-6-5-7-18(25)14-17)27(13-12-26(3)4)24(30)23(20)29/h5-11,14-15,21,29H,12-13H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,29,30,21,20,22,7,9,6,10,27,26,24,2,8,19,23,5,13,18,11,14,15,25,28,17,12,31,16,4/E:(1,2)(3,4)(8,9)(10,11)/rA:31cCCCOCCCCCCCOCCCONCCCCCCCBrCCN+CCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s17;s26;s27;s28;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28BrN2O4+ |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.4947 |
Area: | 674.05 |
Solvation: | -37.3459 |
Coulombic: | -19.3658 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.394 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.65 |
LogP (Chemaxon): | 0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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