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Chemical ID: 6363004
Chemical ID:
6363004
Name [?]:
1,4-bis[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]butane-1,4-dione
SMILES [?]:
c1cc2c(cc1CN3CCN(CC3)C(=O)CCC(=O)N4CCN(CC4)Cc5ccc6c(c5)OCO6)OCO2
InChi [?]:
InChI=1/C28H34N4O6/c33-27(31-11-7-29(8-12-31)17-21-1-3-23-25(15-21)37-19-35-23)5-6-28(34)32-13-9-30(10-14-32)18-22-2-4-24-26(16-22)38-20-36-24/h1-4,15-16H,5-14,17-20H2
InChi Info:
AuxInfo=1/0/N:1,28,2,29,16,17,9,13,22,24,10,12,21,25,5,32,7,26,37,34,6,27,3,30,4,31,14,18,8,23,11,20,15,19,38,35,36,33/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)(33,34)(35,36)(37,38)/rA:38nCCCCCCCNCCNCCCOCCCONCCNCCCCCCCCCOCOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;d18;s18;s20;s21;s22;s23;s20s24;s23;s26;s27;d28;s29;d30;d27s31;s31;s33;s30s34;s4;s36;s3s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N4O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.196 |
Area: | 784.426 |
Solvation: | -7.41468 |
Coulombic: | -72.4184 |
Bond Count [?]
All: | 43 |
Single: | 35 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 522.593 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 10 |
XLogP: | 1.37 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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