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Chemical ID: 6842486
Chemical ID:
6842486
Name [?]:
9-amino-N-ethyl-2,4-dimethyl-N-(m-tolyl)-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
CCN(c1cccc(c1)C)C(=O)c2c(c3c(cc([nH+]c3s2)C)C)N
InChi [?]:
InChI=1/C19H21N3OS/c1-5-22(14-8-6-7-11(2)9-14)19(23)17-16(20)15-12(3)10-13(4)21-18(15)24-17/h6-10H,5,20H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,23,22,2,6,7,5,9,17,8,16,18,4,15,14,13,20,11,24,19,3,12,21/rA:24nCCNCCCCCCCCOCCCCCCN+CSCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s3;d11;s11;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N3OS+ |
All Atoms: | 46 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.7973 |
Area: | 518.766 |
Solvation: | -32.7665 |
Coulombic: | -26.6164 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.464 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.88 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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