Chemical ID: 6720102

COc1cccc(c1OC)C[NH+]2CCCC(C2)C(=O)N3CCCCC3
Chemical ID:
6720102
Name [?]:
[1-[(2,3-dimethoxyphenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-3-yl]-(1-piperidyl)methanone
SMILES [?]:
COc1cccc(c1OC)C[NH+]2CCCC(C2)C(=O)N3CCCCC3
InChi [?]:
InChI=1/C20H30N2O3/c1-24-18-10-6-8-16(19(18)25-2)14-21-11-7-9-17(15-21)20(23)22-12-4-3-5-13-22/h6,8,10,17H,3-5,7,9,11-15H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,23,22,24,5,14,6,15,4,13,21,25,11,17,7,16,3,8,18,12,20,19,2,9/E:(4,5)(12,13)/rA:25cCOCCCCCCOCCN+CCCCCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s12;s13;s14;s15;s12s16;s16;d18;s18;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H31N2O3+
All Atoms:25
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:-18.4554
Area:553.074
Solvation:-32.2823
Coulombic:-1.59409
Bond Count [?]
All:27
Single:23
Double:4
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:347.472
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.05
LogP (Chemaxon):1.97

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