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Chemical ID: 6750538
Chemical ID:
6750538
Name [?]:
2-(1H-indol-3-yl)ethyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCc1c[nH]c2c1cccc2
InChi [?]:
InChI=1/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,12,13,11,14,5,4,7,6,10,9,8,2/E:(1,2)/rA:14nCN+CCCCCNCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;s8;s6s9;d10;s11;d12;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17N2+ |
All Atoms: | 31 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.3617 |
Area: | 375.261 |
Solvation: | -32.7432 |
Coulombic: | 18.4141 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 189.277 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.0 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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