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Chemical ID: 5147698
Chemical ID:
5147698
Name [?]:
2-cyanoethyl-[2-(2-cyanoethyl-dimethyl-ammonio)ethyl]-dimethyl-ammonium
SMILES [?]:
C[N+](C)(CCC#N)CC[N+](C)(C)CCC#N
InChi [?]:
InChI=1/C12H24N4/c1-15(2,9-5-7-13)11-12-16(3,4)10-6-8-14/h5-6,9-12H2,1-4H3/q+2
InChi Info:
AuxInfo=1/0/N:1,3,11,12,5,14,6,15,4,13,8,9,7,16,2,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:15+1,16+1/rA:16nCN+CCCCNCCN+CCCCCN/rB:s1;s2;s2;s4;s5;t6;s2;s8;s9;s10;s10;s10;s13;s14;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H24N4+2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -91.6331 |
Area: | 454.56 |
Solvation: | -102.997 |
Coulombic: | 99.4761 |
Bond Count [?]
All: | 15 |
Single: | 13 |
Double: | 0 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 224.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | -3.33 |
LogP (Chemaxon): | -8.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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