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Chemical ID: 5121051
Chemical ID:
5121051
Name [?]:
benzyl-(2-benzylaminoethyl)-dimethyl-ammonium
SMILES [?]:
C[N+](C)(CCNCc1ccccc1)Cc2ccccc2
InChi [?]:
InChI=1/C18H25N2/c1-20(2,16-18-11-7-4-8-12-18)14-13-19-15-17-9-5-3-6-10-17/h3-12,19H,13-16H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,3,11,18,10,12,17,19,9,13,16,20,5,4,7,14,8,15,6,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:20+1/rA:20nCN+CCCNCCCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s2;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25N2+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.5084 |
Area: | 494.541 |
Solvation: | -28.8719 |
Coulombic: | 12.4698 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 269.405 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.82 |
LogP (Chemaxon): | -1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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