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Chemical ID: 6487971
Chemical ID:
6487971
Name [?]:
(8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl) 3-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)propanoate
SMILES [?]:
C[NH+]1C2CCC1CC(C2)OC(=O)CC[NH+]3CCCCC3
InChi [?]:
InChI=1/C16H28N2O2/c1-17-13-5-6-14(17)12-15(11-13)20-16(19)7-10-18-8-3-2-4-9-18/h13-15H,2-12H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,18,17,19,4,5,13,16,20,14,9,7,3,6,8,11,2,15,12,10/E:(3,4)(5,6)(8,9)(11,12)(13,14)/rA:20cCN+CCCCCCCOCOCCN+CCCCC/rB:s1;s2;s3;s4;s2s5;s6;s7;s3s8;s8;s10;d11;s11;s13;s14;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H30N2O2+2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -67.4004 |
Area: | 488.449 |
Solvation: | -79.6116 |
Coulombic: | 62.3727 |
Bond Count [?]
All: | 22 |
Single: | 21 |
Double: | 1 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.422 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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