Chemical ID: 7120882

c1ccc(cc1)C2CCC(CC2)[NH2+]Cc3ccc4c(c3)OCO4
Chemical ID:
7120882
Name [?]:
benzo[1,3]dioxol-5-ylmethyl-(4-phenylcyclohexyl)-ammonium
SMILES [?]:
c1ccc(cc1)C2CCC(CC2)[NH2+]Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H23NO2/c1-2-4-16(5-3-1)17-7-9-18(10-8-17)21-13-15-6-11-19-20(12-15)23-14-22-19/h1-6,11-12,17-18,21H,7-10,13-14H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,16,8,12,9,11,17,20,14,22,15,4,7,10,18,19,13,23,21/E:(2,3)(4,5)(7,8)(9,10)/rA:23nCCCCCCCCCCCCN+CCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H24NO2+
All Atoms:47
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-23.1989
Area:525.977
Solvation:-36.3483
Coulombic:17.7662
Bond Count [?]
All:26
Single:20
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:310.41
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.5
LogP (Chemaxon):4.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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