Chemical ID: 5708111

CCCOc1ccc(cc1)C2C(=C(c3ccc(cc3)OCC)[O-])C(=O)C(=O)N2CCC[NH+]4CCOCC4
Chemical ID:
5708111
Name [?]:
(4-ethoxyphenyl)-[1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(c3ccc(cc3)OCC)[O-])C(=O)C(=O)N2CCC[NH+]4CCOCC4
InChi [?]:
InChI=1/C29H36N2O6/c1-3-18-37-24-10-6-21(7-11-24)26-25(27(32)22-8-12-23(13-9-22)36-4-2)28(33)29(34)31(26)15-5-14-30-16-19-35-20-17-30/h6-13,26,32H,3-5,14-20H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,22,2,21,30,7,9,15,19,6,10,16,18,31,29,33,37,3,34,36,8,14,17,5,12,11,13,24,26,32,28,23,25,27,35,20,4/E:(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/rA:37cCCCOCCCCCCCCCCCCCCCOCCO-COCONCCCN+CCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s13;s12;d24;s24;d26;s11s26;s28;s29;s30;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H36N2O6
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:-41.763
Area:771.359
Solvation:-61.047
Coulombic:-22.8559
Bond Count [?]
All:40
Single:31
Double:9
Rotors:11
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:508.606
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.4
LogP (Chemaxon):0.47

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Descriptor Annotations

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