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Chemical ID: 7173534
Chemical ID:
7173534
Name [?]:
3-[2-(4-bromophenyl)-3-(4-ethoxy-2-methyl-benzoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCC[NH+](C)C)O
InChi [?]:
InChI=1/C25H29BrN2O4/c1-5-32-19-11-12-20(16(2)15-19)23(29)21-22(17-7-9-18(26)10-8-17)28(25(31)24(21)30)14-6-13-27(3)4/h7-12,15,22,30H,5-6,13-14H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,30,31,2,27,20,24,21,23,5,6,28,26,9,8,19,22,4,7,13,18,11,14,15,25,29,17,12,32,16,3/E:(3,4)(7,8)(9,10)/rA:32cCCOCCCCCCCCOCCCONCCCCCCCBrCCCN+CCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30BrN2O4+ |
All Atoms: | 62 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.2968 |
Area: | 650.269 |
Solvation: | -37.5535 |
Coulombic: | -19.4891 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 502.421 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.98 |
LogP (Chemaxon): | 0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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