Chemical ID: 5307625

CC[N+](C)(CC[N+](C)(C)C)Cc1cc2ccccc2o1
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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