Chemical ID: 7193388

COc1ccc(cc1OC)CC[NH2+]Cc2cccnc2
Chemical ID:
7193388
Name [?]:
2-(3,4-dimethoxyphenyl)ethyl-(3-pyridylmethyl)ammonium
SMILES [?]:
COc1ccc(cc1OC)CC[NH2+]Cc2cccnc2
InChi [?]:
InChI=1/C16H20N2O2/c1-19-15-6-5-13(10-16(15)20-2)7-9-18-12-14-4-3-8-17-11-14/h3-6,8,10-11,18H,7,9,12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,17,16,5,4,11,18,12,7,20,14,6,15,3,8,19,13,2,9/rA:20nCOCCCCCCOCCCN+CCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H21N2O2+
All Atoms:41
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-28.9579
Area:502.656
Solvation:-41.5243
Coulombic:20.3764
Bond Count [?]
All:21
Single:15
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:273.35
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:1.71
LogP (Chemaxon):1.78

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Descriptor Annotations

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