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Chemical ID: 7174363
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
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Experimental Annotations
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Descriptor Annotations
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