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Chemical ID: 7120875

Chemical ID:

7120875

Name [?]:

4-(1-benzyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-1-oxa-4-azoniacyclohexane

SMILES [?]:

c1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CCOCC3

InChi [?]:

InChI=1/C16H24N2O/c1-2-4-15(5-3-1)14-17-8-6-16(7-9-17)18-10-12-19-13-11-18/h1-5,16H,6-14H2/p+2

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,10,12,9,13,15,19,16,18,7,4,11,8,14,17/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:19nCCCCCCCN+CCCCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆N₂O+2
All Atoms:	45
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-85.8643
Area:	454.395
Solvation:	-97.2242
Coulombic:	90.948

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	262.391
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.77
LogP (Chemaxon):	1.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value