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Chemical ID: 7180617
Chemical ID:
7180617
Name [?]:
benzyl-[2-(1H-indol-3-yl)ethyl]ammonium
SMILES [?]:
c1ccc(cc1)C[NH2+]CCc2c[nH]c3c2cccc3
InChi [?]:
InChI=1/C17H18N2/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,17,18,3,5,16,19,10,9,7,12,4,11,15,14,8,13/E:(2,3)(6,7)/rA:19nCCCCCCCN+CCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N2+ |
All Atoms: | 38 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.2668 |
Area: | 471.343 |
Solvation: | -35.0504 |
Coulombic: | 22.4527 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.346 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.47 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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