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Chemical ID: 5307625
Chemical ID:
5307625
Name [?]:
benzofuran-2-ylmethyl-ethyl-methyl-(2-trimethylammonioethyl)ammonium
SMILES [?]:
CC[N+](C)(CC[N+](C)(C)C)Cc1cc2ccccc2o1
InChi [?]:
InChI=1/C17H28N2O/c1-6-19(5,12-11-18(2,3)4)14-16-13-15-9-7-8-10-17(15)20-16/h7-10,13H,6,11-12,14H2,1-5H3/q+2
InChi Info:
AuxInfo=1/0/N:1,8,9,10,4,2,16,17,15,18,6,5,13,11,14,12,19,7,3,20/E:(2,3,4)/CRV:18+1,19+1/rA:20cCCN+CCCN+CCCCCCCCCCCCO/rB:s1;s2;s3;s3;s5;s6;s7;s7;s7;s3;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H28N2O+2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -81.2316 |
Area: | 473.254 |
Solvation: | -93.063 |
Coulombic: | 83.4798 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.44 |
LogP (Chemaxon): | -6.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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