Chemical ID: 6717174

Cc1ccc(cc1)Nc2c([nH]c3[n+]2cc(cc3)Cl)c4ccc(o4)C
Chemical ID:
6717174
Name [?]:
4-chloro-8-(5-methyl-2-furyl)-N-(p-tolyl)-9-aza-6-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-amine
SMILES [?]:
Cc1ccc(cc1)Nc2c([nH]c3[n+]2cc(cc3)Cl)c4ccc(o4)C
InChi [?]:
InChI=1/C19H16ClN3O/c1-12-3-7-15(8-4-12)21-19-18(16-9-5-13(2)24-16)22-17-10-6-14(20)11-23(17)19/h3-11,21H,1-2H3/p+1
InChi Info:
AuxInfo=1/5/N:1,24,3,7,21,16,4,6,20,17,14,2,22,15,5,19,12,10,9,18,8,11,13,23/E:(3,4)(7,8)/rA:24nCCCCCCCNCCNCN+CCCCClCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s11;s9s12;d13;s14;d15;d12s16;s15;s10;d19;s20;d21;s19s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17ClN3O+
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-12.2374
Area:544.168
Solvation:-25.8416
Coulombic:-15.0779
Bond Count [?]
All:27
Single:18
Double:9
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:338.811
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:4.89
LogP (Chemaxon):1.37

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Descriptor Annotations

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