Chemical ID: 7174363

c1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CCC(CC3)[NH+]4CCOCC4
Chemical ID:
7174363
Name [?]:
4-[1-(1-benzyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-1-oxa-4-azoniacyclohexane
SMILES [?]:
c1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CCC(CC3)[NH+]4CCOCC4
InChi [?]:
InChI=1/C21H33N3O/c1-2-4-19(5-3-1)18-22-10-6-20(7-11-22)23-12-8-21(9-13-23)24-14-16-25-17-15-24/h1-5,20-21H,6-18H2/p+3
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,12,16,18,9,13,15,19,21,25,22,24,7,4,11,17,8,14,20,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:25nCCCCCCCN+CCCCCN+CCCCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;s14s18;s17;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H36N3O+3
All Atoms:61
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-166.672
Area:562.799
Solvation:-180.742
Coulombic:179.021
Bond Count [?]
All:28
Single:25
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:346.53
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.16
LogP (Chemaxon):1.54

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue