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Chemical ID: 6487972

Chemical ID:

6487972

Name [?]:

diethyl-[2-[(8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl)oxycarbonyl]ethyl]ammonium

SMILES [?]:

CC[NH+](CC)CCC(=O)OC1CC2CCC(C1)[NH+]2C

InChi [?]:

InChI=1/C15H28N2O2/c1-4-17(5-2)9-8-15(18)19-14-10-12-6-7-13(11-14)16(12)3/h12-14H,4-11H2,1-3H3/p+2

InChi Info:

AuxInfo=1/1/N:1,5,19,2,4,14,15,7,6,12,17,13,16,11,8,18,3,9,10/E:(1,2)(4,5)(6,7)(10,11)(12,13)/rA:19cCCN+CCCCCOOCCCCCCCN+C/rB:s1;s2;s3;s4;s3;s6;s7;d8;s8;s10;s11;s12;s13;s14;s15;s11s16;s13s16;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₃₀N₂O₂₊₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	-67.4284
Area:	487.821
Solvation:	-79.6239
Coulombic:	62.6333

Bond Count [?]

All:	20
Single:	19
Double:	1
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	270.411
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.75
LogP (Chemaxon):	1.04

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