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Chemical ID: 7184608
Chemical ID:
7184608
Name [?]:
3-[2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(4-propoxybenzoyl)-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCC[NH+](C)C)O
InChi [?]:
InChI=1/C25H29FN2O4/c1-4-16-32-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(26)11-7-17)28(25(31)24(21)30)15-5-14-27(2)3/h6-13,22,30H,4-5,14-16H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,30,31,2,27,20,24,7,9,21,23,6,10,28,26,3,19,8,22,5,13,18,11,14,15,25,29,17,12,32,16,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCFCCCN+CCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;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: | C25H30FN2O4+ |
All Atoms: | 62 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.623 |
Area: | 670.025 |
Solvation: | -38.3736 |
Coulombic: | -23.2889 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 441.515 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.27 |
LogP (Chemaxon): | 0.05 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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