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Chemical ID: 7186368
Chemical ID:
7186368
Name [?]:
diethyl-[2-[3-hydroxy-4-(4-methoxybenzoyl)-2-oxo-5-(3-propoxyphenyl)-5H-pyrrol-1-yl]ethyl]ammonium
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CC[NH+](CC)CC)O)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C27H34N2O5/c1-5-17-34-22-10-8-9-20(18-22)24-23(25(30)19-11-13-21(33-4)14-12-19)26(31)27(32)29(24)16-15-28(6-2)7-3/h8-14,18,24,31H,5-7,15-17H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,23,34,2,20,22,7,8,6,28,32,29,31,18,17,3,10,27,9,30,5,12,11,25,13,14,19,16,26,24,15,33,4/E:(2,3)(6,7)(11,12)(13,14)/rA:34cCCCOCCCCCCCCCCONCCN+CCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35N2O5+ |
All Atoms: | 69 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -18.4615 |
Area: | 718.945 |
Solvation: | -36.4352 |
Coulombic: | -27.3257 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 467.577 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.51 |
LogP (Chemaxon): | 0.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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