Chemical ID: 6928332

C[NH+]1C2CCC1CC(C2)OC(=O)CC[NH+]3CCCCCC3
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

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