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Chemical ID: 4828611

Chemical ID:

4828611

Name [?]:

(1-butyl-1-azoniabicyclo[2.2.2]oct-5-yl) benzoate

SMILES [?]:

CCCC[N+]12CCC(CC1)C(C2)OC(=O)c3ccccc3

InChi [?]:

InChI=1/C18H26NO2/c1-2-3-11-19-12-9-15(10-13-19)17(14-19)21-18(20)16-7-5-4-6-8-16/h4-8,15,17H,2-3,9-14H2,1H3/q+1

InChi Info:

AuxInfo=1/0/N:1,2,3,19,18,20,17,21,7,9,4,6,10,12,8,16,11,14,5,15,13/E:(5,6)(7,8)(9,10)(12,13)/CRV:19+1/rA:21cCCCCN+CCCCCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s8;s5s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₆NO₂₊
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-14.8408
Area:	498.532
Solvation:	-27.3041
Coulombic:	1.59625

Bond Count [?]

All:	23
Single:	19
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	288.405
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.45
LogP (Chemaxon):	-1.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value