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Chemical ID: 6928332
Chemical ID:
6928332
Name [?]:
(8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl) 3-(1-azoniacyclohept-1-yl)propanoate
SMILES [?]:
C[NH+]1C2CCC1CC(C2)OC(=O)CC[NH+]3CCCCCC3
InChi [?]:
InChI=1/C17H30N2O2/c1-18-14-6-7-15(18)13-16(12-14)21-17(20)8-11-19-9-4-2-3-5-10-19/h14-16H,2-13H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,18,19,17,20,4,5,13,16,21,14,9,7,3,6,8,11,2,15,12,10/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)/rA:21cCN+CCCCCCCOCOCCN+CCCCCC/rB:s1;s2;s3;s4;s2s5;s6;s7;s3s8;s8;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H32N2O2+2 |
All Atoms: | 53 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -65.9513 |
Area: | 500.246 |
Solvation: | -78.4575 |
Coulombic: | 60.7393 |
Bond Count [?]
All: | 23 |
Single: | 22 |
Double: | 1 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.448 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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