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Chemical ID: 4814172

Chemical ID:

4814172

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C16H22NO2/c1-2-17-10-8-13(9-11-17)15(12-17)19-16(18)14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3/q+1

InChi Info:

AuxInfo=1/0/N:1,2,17,16,18,15,19,5,7,4,8,10,6,14,9,12,3,13,11/E:(4,5)(6,7)(8,9)(10,11)/CRV:17+1/rA:19cCCN+CCCCCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s3s9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂NO₂₊
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	-16.2934
Area:	444.785
Solvation:	-27.413
Coulombic:	2.31417

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	260.351
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.53
LogP (Chemaxon):	-2.35

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