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Chemical ID: 6714354
Chemical ID:
6714354
Name [?]:
2-(1-benzyl-2-methyl-indol-3-yl)ethylammonium
SMILES [?]:
Cc1c(c2ccccc2n1Cc3ccccc3)CC[NH3+]
InChi [?]:
InChI=1/C18H20N2/c1-14-16(11-12-19)17-9-5-6-10-18(17)20(14)13-15-7-3-2-4-8-15/h2-10H,11-13,19H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,14,16,6,7,13,17,5,8,18,19,11,2,12,3,4,9,20,10/E:(3,4)(7,8)/rA:20nCCCCCCCCCNCCCCCCCCCN+/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s10;s11;s12;d13;s14;d15;d12s16;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N2+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.3884 |
Area: | 464.265 |
Solvation: | -40.995 |
Coulombic: | 34.737 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 265.373 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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