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Chemical ID: 6843905
Chemical ID:
6843905
Name [?]:
3-[4-(2,5-dimethylbenzoyl)-3-hydroxy-2-oxo-5-phenyl-5H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCC[NH+](C)C)O)C
InChi [?]:
InChI=1/C24H28N2O3/c1-16-11-12-17(2)19(15-16)22(27)20-21(18-9-6-5-7-10-18)26(24(29)23(20)28)14-8-13-25(3)4/h5-7,9-12,15,21,28H,8,13-14H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,29,26,27,19,18,20,23,17,21,3,4,24,22,7,2,5,16,6,10,15,8,11,12,25,14,9,28,13/E:(3,4)(6,7)(9,10)/rA:29cCCCCCCCCOCCCONCCCCCCCCCCN+CCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;s25;s25;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N2O3+ |
All Atoms: | 58 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.018 |
Area: | 588.046 |
Solvation: | -35.7192 |
Coulombic: | -13.8261 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.499 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.28 |
LogP (Chemaxon): | 0.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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