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Chemical ID: 7136110
Chemical ID:
7136110
Name [?]:
3-[2-(4-dimethylaminophenyl)-4-hydroxy-3-(4-methoxybenzoyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)N(C)C
InChi [?]:
InChI=1/C25H31N3O4/c1-26(2)15-6-16-28-22(17-7-11-19(12-8-17)27(3)4)21(24(30)25(28)31)23(29)18-9-13-20(32-5)14-10-18/h7-14,22,30H,6,15-16H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,31,32,23,5,25,29,17,21,26,28,18,20,4,6,24,16,27,19,9,8,14,10,11,2,30,7,15,13,12,22/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:32cCN+CCCCNCCCCOOCOCCCCCCOCCCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s8;s24;d25;s26;d27;d24s28;s27;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32N3O4+ |
All Atoms: | 64 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.1059 |
Area: | 684.837 |
Solvation: | -37.2269 |
Coulombic: | -25.9748 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.539 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.53 |
LogP (Chemaxon): | -0.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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