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Chemical ID: 5014153
Chemical ID:
5014153
Name [?]:
1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILES [?]:
CCCC[N+]1(CC[N+](C2C1CCCC2)(CCCC)CCCC)CCCC
InChi [?]:
InChI=1/C24H50N2/c1-5-9-17-25(18-10-6-2)21-22-26(19-11-7-3,20-12-8-4)24-16-14-13-15-23(24)25/h23-24H,5-22H2,1-4H3/q+2
InChi Info:
AuxInfo=1/0/N:1,26,18,22,2,25,17,21,3,24,16,20,12,13,11,14,4,23,15,19,6,7,10,9,5,8/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)/CRV:25+1,26+1/rA:26cCCCCN+CCN+CCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s10;s11;s12;s9s13;s8;s15;s16;s17;s8;s19;s20;s21;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H50N2+2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -71.9475 |
Area: | 629.027 |
Solvation: | -87.6732 |
Coulombic: | 91.9665 |
Bond Count [?]
All: | 27 |
Single: | 27 |
Double: | 0 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 366.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.86 |
LogP (Chemaxon): | -3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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