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Chemical ID: 7174362

Chemical ID:

7174362

Name [?]:

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

SMILES [?]:

C1CCC(C1)[NH+]2CCC(CC2)[NH+]3CCOCC3

InChi [?]:

InChI=1/C14H26N2O/c1-2-4-13(3-1)15-7-5-14(6-8-15)16-9-11-17-12-10-16/h13-14H,1-12H2/p+2

InChi Info:

AuxInfo=1/1/N:1,2,5,3,8,10,7,11,13,17,14,16,4,9,6,12,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:17nCCCCCN+CCCCCN+CCOCC/rB:s1;s2;s3;s1s4;s4;s6;s7;s8;s9;s6s10;s9;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₈N₂O+2
All Atoms:	45
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	-85.699
Area:	420.847
Solvation:	-96.2202
Coulombic:	91.3877

Bond Count [?]

All:	19
Single:	19
Double:	0
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	240.385
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.32
LogP (Chemaxon):	0.98

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