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Chemical ID: 5711265
Chemical ID:
5711265
Name [?]:
(4-butoxy-3-methyl-phenyl)-[1-(3-dimethylammoniopropyl)-2-(4-ethoxy-3-methoxy-phenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OC)OCC)[O-]
InChi [?]:
InChI=1/C30H40N2O6/c1-7-9-17-38-23-13-12-22(18-20(23)3)28(33)26-27(21-11-14-24(37-8-2)25(19-21)36-6)32(30(35)29(26)34)16-10-15-31(4)5/h11-14,18-19,27,33H,7-10,15-17H2,1-6H3
InChi Info:
AuxInfo=1/1/N:1,37,12,25,26,34,2,36,3,22,28,8,7,29,23,21,4,10,32,11,27,9,6,30,31,14,15,13,19,17,24,16,38,20,18,33,35,5/E:(4,5)/rA:38cCCCCOCCCCCCCCCCNCOCOCCCN+CCCCCCCCOCOCCO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s24;s15;s27;d28;s29;d30;d27s31;s31;s33;s30;s35;s36;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.0023 |
Area: | 749.277 |
Solvation: | -60.7342 |
Coulombic: | -24.7051 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 524.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.24 |
LogP (Chemaxon): | 0.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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