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Chemical ID: 7137162
Chemical ID:
7137162
Name [?]:
3-[4-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-(4-isobutoxy-2-methyl-benzoyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCC[NH+](C)C)O)OCC(C)C
InChi [?]:
InChI=1/C28H36N2O6/c1-17(2)16-36-20-9-10-21(18(3)14-20)26(32)24-25(19-8-11-22(31)23(15-19)35-6)30(28(34)27(24)33)13-7-12-29(4)5/h8-11,14-15,17,25,31,33H,7,12-13,16H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:35,36,1,29,30,23,26,17,5,6,18,27,25,3,21,33,34,2,16,4,7,19,20,10,15,8,11,12,28,14,24,9,31,13,22,32/E:(1,2)(4,5)/rA:36cCCCCCCCCOCCCONCCCCCCCOCOCCCN+CCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s14;s25;s26;s27;s28;s28;s11;s4;s32;s33;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N2O6+ |
All Atoms: | 73 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.3088 |
Area: | 743.332 |
Solvation: | -38.8921 |
Coulombic: | -43.4897 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 497.603 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 4.35 |
LogP (Chemaxon): | 0.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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