Chemical ID: 7164443

CCOc1cc(ccc1OC)C[NH2+]C2CCCCCC2
Chemical ID:
7164443
Name [?]:
cycloheptyl-[(3-ethoxy-4-methoxy-phenyl)methyl]ammonium
SMILES [?]:
CCOc1cc(ccc1OC)C[NH2+]C2CCCCCC2
InChi [?]:
InChI=1/C17H27NO2/c1-3-20-17-12-14(10-11-16(17)19-2)13-18-15-8-6-4-5-7-9-15/h10-12,15,18H,3-9,13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,11,2,17,18,16,19,15,20,7,8,5,12,6,14,9,4,13,10,3/E:(4,5)(6,7)(8,9)/rA:20nCCOCCCCCCOCCN+CCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;s12;s13;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H28NO2+
All Atoms:48
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-25.7085
Area:498.813
Solvation:-38.1788
Coulombic:21.7795
Bond Count [?]
All:21
Single:18
Double:3
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:278.41
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.92
LogP (Chemaxon):3.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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