Chemical ID: 5689391

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](CC)CC)c3ccc(cc3)OC(C)C)[O-]
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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