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Chemical ID: 7174345
Chemical ID:
7174345
Name [?]:
benzyl-ethyl-[1-[(2-methoxyphenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-ammonium
SMILES [?]:
CC[NH+](Cc1ccccc1)C2CC[NH+](CC2)Cc3ccccc3OC
InChi [?]:
InChI=1/C22H30N2O/c1-3-24(17-19-9-5-4-6-10-19)21-13-15-23(16-14-21)18-20-11-7-8-12-22(20)25-2/h4-12,21H,3,13-18H2,1-2H3/p+2
InChi Info:
AuxInfo=1/1/N:1,25,2,8,7,9,20,21,6,10,19,22,12,16,13,15,4,17,5,18,11,23,14,3,24/E:(5,6)(9,10)(13,14)(15,16)/rA:25cCCN+CCCCCCCCCCN+CCCCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H32N2O+2 |
All Atoms: | 57 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -76.0449 |
Area: | 569.773 |
Solvation: | -90.2892 |
Coulombic: | 82.9119 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.502 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.22 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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