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Chemical ID: 5689391
Chemical ID:
5689391
Name [?]:
[1-(3-diethylammoniopropyl)-2-(4-isopropoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate
SMILES [?]:
CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](CC)CC)c3ccc(cc3)OC(C)C)[O-]
InChi [?]:
InChI=1/C30H40N2O5/c1-6-20-36-24-14-12-23(13-15-24)28(33)26-27(22-10-16-25(17-11-22)37-21(4)5)32(30(35)29(26)34)19-9-18-31(7-2)8-3/h10-17,21,27,33H,6-9,18-20H2,1-5H3
InChi Info:
AuxInfo=1/1/N:1,24,26,35,36,2,23,25,20,28,32,7,9,6,10,29,31,21,19,3,34,27,8,5,30,12,13,11,17,15,22,14,37,18,16,4,33/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)(16,17)/rA:37cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCCCOCCCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s22;s25;s13;s27;d28;s29;d30;d27s31;s30;s33;s34;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -37.0769 |
Area: | 771.543 |
Solvation: | -56.3655 |
Coulombic: | -20.0795 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 508.649 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.11 |
LogP (Chemaxon): | 0.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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