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Chemical ID: 7136813
Chemical ID:
7136813
Name [?]:
2-[3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-2-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3cc(c(c(c3)OC)OC)OC)CC[NH+](C)C)O)OC
InChi [?]:
InChI=1/C26H32N2O7/c1-15-12-17(32-4)8-9-18(15)23(29)21-22(28(11-10-27(2)3)26(31)24(21)30)16-13-19(33-5)25(35-7)20(14-16)34-6/h8-9,12-14,22,30H,10-11H2,1-7H3/p+1
InChi Info:
AuxInfo=1/1/N:1,31,32,35,23,27,25,5,6,29,28,3,21,17,2,16,4,7,20,18,10,15,8,11,19,12,30,14,9,33,13,34,22,26,24/E:(2,3)(5,6)(13,14)(19,20)(33,34)/rA:35cCCCCCCCCOCCCONCCCCCCCOCOCOCCCN+CCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s18;s26;s14;s28;s29;s30;s30;s11;s4;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N2O7+ |
All Atoms: | 68 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.9708 |
Area: | 679.06 |
Solvation: | -41.9473 |
Coulombic: | -38.3299 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 485.549 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.75 |
LogP (Chemaxon): | -0.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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