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Chemical ID: 7118539

Chemical ID:

7118539

Name [?]:

8-(4-methoxyphenyl)-4-methyl-6-aza-9-azoniabicyclo[4.3.0]nona-2,4,7,9-tetraene

SMILES [?]:

Cc1ccc2[nH+]c(cn2c1)c3ccc(cc3)OC

InChi [?]:

InChI=1/C15H14N2O/c1-11-3-8-15-16-14(10-17(15)9-11)12-4-6-13(18-2)7-5-12/h3-10H,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,18,3,12,16,13,15,4,10,8,2,11,14,7,5,6,9,17/E:(4,5)(6,7)/rA:18nCCCCCN+CCNCCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s7;s11;d12;s13;d14;d11s15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅N₂O+
All Atoms:	33
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.1404
Area:	423.615
Solvation:	-32.7307
Coulombic:	-8.94166

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	239.292
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.15
LogP (Chemaxon):	3.64

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