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Chemical ID: 4587956
Chemical ID:
4587956
Name [?]:
2,5-bis(dimethylaminomethyl)-1,6-bis(4-methoxyphenyl)-hexane-1,6-dione
SMILES [?]:
CN(C)CC(CCC(CN(C)C)C(=O)c1ccc(cc1)OC)C(=O)c2ccc(cc2)OC
InChi [?]:
InChI=1/C26H36N2O4/c1-27(2)17-21(25(29)19-9-13-23(31-5)14-10-19)7-8-22(18-28(3)4)26(30)20-11-15-24(32-6)16-12-20/h9-16,21-22H,7-8,17-18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,11,12,32,22,6,7,26,30,16,20,27,29,17,19,4,9,25,15,5,8,28,18,23,13,2,10,24,14,31,21/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:32cCNCCCCCCCNCCCOCCCCCCOCCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s10;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s5;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1801 |
Area: | 703.666 |
Solvation: | -6.41155 |
Coulombic: | -41.0616 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 440.575 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.17 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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