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Chemical ID: 7121258
Chemical ID:
7121258
Name [?]:
2-adamantyl-[(2,5-dimethoxyphenyl)methyl]ammonium
SMILES [?]:
COc1ccc(c(c1)C[NH2+]C2C3CC4CC(C3)CC2C4)OC
InChi [?]:
InChI=1/C19H27NO2/c1-21-17-3-4-18(22-2)16(10-17)11-20-19-14-6-12-5-13(8-14)9-15(19)7-12/h3-4,10,12-15,19-20H,5-9,11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,22,4,5,15,13,20,17,18,8,9,14,16,12,19,7,3,6,11,10,2,21/E:(6,7,8,9)(12,13)(14,15)/rA:22nCOCCCCCCCN+CCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s13;s14;s15;s12s16;s16;s11s18;s14s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H28NO2+ |
All Atoms: | 50 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.749 |
Area: | 485.969 |
Solvation: | -30.8982 |
Coulombic: | 15.912 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.431 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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