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Chemical ID: 5710655
Chemical ID:
5710655
Name [?]:
[2-(4-allyloxyphenyl)-1-(3-diethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(p-tolyl)methanolate
SMILES [?]:
CC[NH+](CC)CCCN1C(C(=C(c2ccc(cc2)C)[O-])C(=O)C1=O)c3ccc(cc3)OCC=C
InChi [?]:
InChI=1/C28H34N2O4/c1-5-19-34-23-15-13-21(14-16-23)25-24(26(31)22-11-9-20(4)10-12-22)27(32)28(33)30(25)18-8-17-29(6-2)7-3/h5,9-16,25,31H,1,6-8,17-19H2,2-4H3
InChi Info:
AuxInfo=1/1/N:34,1,5,19,33,2,4,7,15,17,14,18,26,30,27,29,6,8,32,16,25,13,28,11,10,12,21,23,3,9,20,22,24,31/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:34cCCN+CCCCCNCCCCCCCCCCO-COCOCCCCCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s12;s11;d21;s9s21;d23;s10;s25;d26;s27;d28;d25s29;s28;s31;s32;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -39.2703 |
Area: | 694.964 |
Solvation: | -56.6444 |
Coulombic: | -12.6775 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 462.581 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.58 |
LogP (Chemaxon): | 0.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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