Chemical ID: 7120393

COc1ccc(cc1OC)C[NH2+]C2CCCc3c2cccc3
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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