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Chemical ID: 6710264
Chemical ID:
6710264
Name [?]:
9-amino-N-(4-ethoxyphenyl)-2,4-dimethyl-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)c2c(c3c(cc([nH+]c3s2)C)C)N
InChi [?]:
InChI=1/C18H19N3O2S/c1-4-23-13-7-5-12(6-8-13)21-17(22)16-15(19)14-10(2)9-11(3)20-18(14)24-16/h5-9H,4,19H2,1-3H3,(H,21,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,22,2,6,8,5,9,17,16,18,7,4,15,14,13,11,20,24,19,10,12,3,21/E:(5,6)(7,8)/rA:24nCCOCCCCCCNCOCCCCCCN+CSCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N3O2S+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.6544 |
Area: | 545.279 |
Solvation: | -34.2863 |
Coulombic: | -36.7426 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.436 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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