ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6720226

Chemical ID:

6720226

Name [?]:

1-[1-[(2-ethoxyphenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-1-azoniacycloheptane

SMILES [?]:

CCOc1ccccc1C[NH+]2CCC(CC2)[NH+]3CCCCCC3

InChi [?]:

InChI=1/C20H32N2O/c1-2-23-20-10-6-5-9-18(20)17-21-15-11-19(12-16-21)22-13-7-3-4-8-14-22/h5-6,9-10,19H,2-4,7-8,11-17H2,1H3/p+2

InChi Info:

AuxInfo=1/1/N:1,2,20,21,7,6,19,22,8,5,13,15,18,23,12,16,10,9,14,4,11,17,3/E:(3,4)(7,8)(11,12)(13,14)(15,16)/rA:23nCCOCCCCCCCN+CCCCCN+CCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s20;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₃₄N₂O+2
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	-76.8675
Area:	521.769
Solvation:	-89.9117
Coulombic:	82.581

Bond Count [?]

All:	25
Single:	22
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	318.497
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.73
LogP (Chemaxon):	3.12

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value