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Chemical ID: 4862251
Chemical ID:
4862251
Name [?]:
1-methyl-3,5-bis[(2,3,4-trimethoxyphenyl)methylene]piperidin-4-one
SMILES [?]:
CN1CC(=Cc2ccc(c(c2OC)OC)OC)C(=O)C(=Cc3ccc(c(c3OC)OC)OC)C1
InChi [?]:
InChI=1/C26H31NO7/c1-27-14-18(12-16-8-10-20(29-2)25(33-6)23(16)31-4)22(28)19(15-27)13-17-9-11-21(30-3)26(34-7)24(17)32-5/h8-13H,14-15H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,17,33,13,29,15,31,7,23,8,24,5,21,3,34,6,22,4,20,9,25,18,11,27,10,26,2,19,16,32,12,28,14,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(29,30)(31,32)(33,34)/rA:34nCNCCCCCCCCCOCOCOCCOCCCCCCCCOCOCOCC/rB:s1;s2;s3;w4;s5;s6;d7;s8;d9;d6s10;s11;s12;s10;s14;s9;s16;s4;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s27;s28;s26;s30;s25;s32;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31NO7 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.68836 |
Area: | 694.195 |
Solvation: | -9.66651 |
Coulombic: | -59.3736 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 469.527 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.08 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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