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Chemical ID: 6859601
Chemical ID:
6859601
Name [?]:
ethyl 2-[(9-amino-2,4-dimethyl-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl)carbonylamino]-4,5-dimethyl-thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(sc1NC(=O)c2c(c3c(cc([nH+]c3s2)C)C)N)C)C
InChi [?]:
InChI=1/C19H21N3O3S2/c1-6-25-19(24)13-10(4)11(5)26-18(13)22-16(23)15-14(20)12-8(2)7-9(3)21-17(12)27-15/h7H,6,20H2,1-5H3,(H,22,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,24,23,27,26,2,18,17,19,7,8,16,6,15,14,12,21,10,4,25,20,11,13,5,3,9,22/rA:27nCCOCOCCCSCNCOCCCCCCN+CSCCNCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s19;s17;s15;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N3O3S2+ |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.1443 |
Area: | 613.083 |
Solvation: | -33.4713 |
Coulombic: | -48.98 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.528 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.01 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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