Chemical ID: 5686283

CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)C)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC
Chemical ID:
5686283
Name [?]:
[1-(3-diethylammoniopropyl)-4,5-dioxo-2-(3-propoxyphenyl)-pyrrolidin-3-ylidene]-(p-tolyl)methanolate
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)C)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC
InChi [?]:
InChI=1/C28H36N2O4/c1-5-18-34-23-11-8-10-22(19-23)25-24(26(31)21-14-12-20(4)13-15-21)27(32)28(33)30(25)17-9-16-29(6-2)7-3/h8,10-15,19,25,31H,5-7,9,16-18H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,32,34,20,2,31,33,7,28,8,6,16,18,15,19,29,27,3,10,17,14,9,5,12,11,13,22,24,30,26,21,23,25,4/E:(2,3)(6,7)(12,13)(14,15)/rA:34cCCCOCCCCCCCCCCCCCCCCO-COCONCCCN+CCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s13;s12;d22;s22;d24;s11s24;s26;s27;s28;s29;s30;s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:-39.7054
Area:724.503
Solvation:-57.818
Coulombic:-10.177
Bond Count [?]
All:36
Single:27
Double:9
Rotors:11
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:464.597
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.74
LogP (Chemaxon):0.27

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Descriptor Annotations

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