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Chemical ID: 4519812
Chemical ID:
4519812
Name [?]:
diethyl 1-(4-dimethylaminophenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILES [?]:
CCOC(=O)C1=C(N(C(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCC)C)c3ccc(cc3)N(C)C)C
InChi [?]:
InChI=1/C27H31N3O6/c1-7-35-26(31)23-17(3)29(21-14-12-20(13-15-21)28(5)6)18(4)24(27(32)36-8-2)25(23)19-10-9-11-22(16-19)30(33)34/h9-16,25H,7-8H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,25,36,26,34,35,2,24,14,13,15,29,31,28,32,17,7,9,12,30,27,16,6,10,11,4,21,33,8,18,5,22,19,20,3,23/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(17,18)(23,24)(26,27)(31,32)(33,34)(35,36)/CRV:30.5/rA:36nCCOCOCCNCCCCCCCCCN+OO-COOCCCCCCCCCNCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s10;d21;s21;s23;s24;s9;s8;s27;d28;s29;d30;d27s31;s30;s33;s33;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23181 |
Area: | 685.901 |
Solvation: | -7.91572 |
Coulombic: | -63.5526 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 493.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 5.17 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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