Chemical ID: 7132854

COc1cc(c(cc1OC)Br)C[NH2+]C2C3CC4CC(C3)CC2C4
Chemical ID:
7132854
Name [?]:
2-adamantyl-[(2-bromo-4,5-dimethoxy-phenyl)methyl]ammonium
SMILES [?]:
COc1cc(c(cc1OC)Br)C[NH2+]C2C3CC4CC(C3)CC2C4
InChi [?]:
InChI=1/C19H26BrNO2/c1-22-17-8-15(16(20)9-18(17)23-2)10-21-19-13-4-11-3-12(6-13)7-14(19)5-11/h8-9,11-14,19,21H,3-7,10H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,18,16,23,20,21,4,7,12,17,19,15,22,5,6,3,8,14,11,13,2,9/E:(4,5,6,7)(11,12)(13,14)/rA:23nCOCCCCCCOCBrCN+CCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s5;s12;s13;s14;s15;s16;s17;s18;s15s19;s19;s14s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H27BrNO2+
All Atoms:50
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-23.7736
Area:497.123
Solvation:-36.2017
Coulombic:22.0861
Bond Count [?]
All:26
Single:23
Double:3
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:381.327
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.65
LogP (Chemaxon):3.9

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Descriptor Annotations

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