Chemical ID: 7174345

CC[NH+](Cc1ccccc1)C2CC[NH+](CC2)Cc3ccccc3OC
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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