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Chemical ID: 6717172
Chemical ID:
6717172
Name [?]:
4-chloro-8-(5-methyl-2-furyl)-N-(o-tolyl)-9-aza-6-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-amine
SMILES [?]:
Cc1ccccc1Nc2c([nH]c3[n+]2cc(cc3)Cl)c4ccc(o4)C
InChi [?]:
InChI=1/C19H16ClN3O/c1-12-5-3-4-6-15(12)21-19-18(16-9-7-13(2)24-16)22-17-10-8-14(20)11-23(17)19/h3-11,21H,1-2H3/p+1
InChi Info:
AuxInfo=1/5/N:1,24,4,5,3,6,21,16,20,17,14,2,22,15,7,19,12,10,9,18,8,11,13,23/rA:24nCCCCCCCNCCNCN+CCCCClCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;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: | -12.4775 |
Area: | 536.814 |
Solvation: | -25.8978 |
Coulombic: | -15.0934 |
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: | 4.68 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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