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Chemical ID: 7132854
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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