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Chemical ID: 6917982

Chemical ID:

6917982

Name [?]:

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-3-yl) 2-propylpentanoate

SMILES [?]:

CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C

InChi [?]:

InChI=1/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1

InChi Info:

AuxInfo=1/0/N:1,7,19,20,2,6,3,5,14,15,12,17,4,13,16,11,8,18,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:18+1/rA:20cCCCCCCCCOOCCCCCCCN+CC/rB:s1;s2;s3;s4;s5;s6;s4;d8;s8;s10;s11;s12;s13;s14;s15;s11s16;s13s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₃₂NO₂₊
All Atoms:	52
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	-15.1982
Area:	500.78
Solvation:	-27.7177
Coulombic:	4.23044

Bond Count [?]

All:	21
Single:	20
Double:	1
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	282.442
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.77
LogP (Chemaxon):	-1.49

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