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Chemical ID: 7120393
Chemical ID:
7120393
Name [?]:
(3,4-dimethoxyphenyl)methyl-tetralin-1-yl-ammonium
SMILES [?]:
COc1ccc(cc1OC)C[NH2+]C2CCCc3c2cccc3
InChi [?]:
InChI=1/C19H23NO2/c1-21-18-11-10-14(12-19(18)22-2)13-20-17-9-5-7-15-6-3-4-8-16(15)17/h3-4,6,8,10-12,17,20H,5,7,9,13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,21,20,15,22,16,19,14,5,4,7,11,6,17,18,13,3,8,12,2,9/rA:22cCOCCCCCCOCCN+CCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;s13s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24NO2+ |
All Atoms: | 46 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.3297 |
Area: | 508.835 |
Solvation: | -38.0505 |
Coulombic: | 21.9704 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 298.399 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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