Chemical ID: 6852644

COc1ccc(cc1)CNc2c([nH]c3[n+]2cccc3)c4ccccc4O
Chemical ID:
6852644
Name [?]:
2-[7-[(4-methoxyphenyl)methylamino]-9-aza-6-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl]phenol
SMILES [?]:
COc1ccc(cc1)CNc2c([nH]c3[n+]2cccc3)c4ccccc4O
InChi [?]:
InChI=1/C21H19N3O2/c1-26-16-11-9-15(10-12-16)14-22-21-20(17-6-2-3-7-18(17)25)23-19-8-4-5-13-24(19)21/h2-13,22,25H,14H2,1H3/p+1
InChi Info:
AuxInfo=1/5/N:1,22,23,18,17,21,24,19,5,7,4,8,16,9,6,3,20,25,14,12,11,10,13,15,26,2/E:(9,10)(11,12)/rA:26nCOCCCCCCCNCCNCN+CCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N3O2+
All Atoms:46
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-14.6707
Area:551.821
Solvation:-28.4663
Coulombic:-31.2969
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:346.403
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.55
LogP (Chemaxon):0.99

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Descriptor Annotations

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