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Chemical ID: 5178283
Chemical ID:
5178283
Name [?]:
benzyl-[6-(benzyl-dimethyl-ammonio)hexyl]-dimethyl-ammonium
SMILES [?]:
C[N+](C)(CCCCCC[N+](C)(C)Cc1ccccc1)Cc2ccccc2
InChi [?]:
InChI=1/C24H38N2/c1-25(2,21-23-15-9-7-10-16-23)19-13-5-6-14-20-26(3,4)22-24-17-11-8-12-18-24/h7-12,15-18H,5-6,13-14,19-22H2,1-4H3/q+2
InChi Info:
AuxInfo=1/0/N:1,3,11,12,6,7,24,17,23,25,16,18,5,8,22,26,15,19,4,9,20,13,21,14,2,10/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:26nCN+CCCCCCCN+CCCCCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s13;s14;d15;s16;d17;d14s18;s2;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H38N2+2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -58.4981 |
Area: | 619.367 |
Solvation: | -73.9822 |
Coulombic: | 62.5522 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 354.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.22 |
LogP (Chemaxon): | -4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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