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Chemical ID: 5671511
Chemical ID:
5671511
Name [?]:
[1-(2-diethylammonioethyl)-2-(2-ethoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate
SMILES [?]:
CC[NH+](CC)CCN1C(C(=C(c2ccc(c(c2)C)OC)[O-])C(=O)C1=O)c3ccccc3OCC
InChi [?]:
InChI=1/C27H34N2O5/c1-6-28(7-2)15-16-29-24(20-11-9-10-12-22(20)34-8-3)23(26(31)27(29)32)25(30)19-13-14-21(33-5)18(4)17-19/h9-14,17,24,30H,6-8,15-16H2,1-5H3
InChi Info:
AuxInfo=1/1/N:1,5,34,18,20,2,4,33,28,29,27,30,13,14,6,7,17,16,12,26,15,31,10,9,11,22,24,3,8,21,23,25,19,32/E:(1,2)(6,7)/rA:34cCCN+CCCCNCCCCCCCCCCOCO-COCOCCCCCCOCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -37.0281 |
Area: | 650.772 |
Solvation: | -53.2974 |
Coulombic: | -21.1375 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.73 |
LogP (Chemaxon): | 0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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