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Chemical ID: 4304726
Chemical ID:
4304726
Name [?]:
ethyl 8-[(4-diethylaminophenyl)methylene]-2-(4-dimethylaminophenyl)-4-methyl-9-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxylate
SMILES [?]:
CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(=NC(=C(C3c4ccc(cc4)N(C)C)C(=O)OCC)C)s2
InChi [?]:
InChI=1/C29H34N4O3S/c1-7-32(8-2)23-14-10-20(11-15-23)18-24-27(34)33-26(21-12-16-22(17-13-21)31(5)6)25(28(35)36-9-3)19(4)30-29(33)37-24/h10-18,26H,7-9H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,5,35,36,29,30,2,4,34,8,10,23,27,7,11,24,26,12,19,9,22,25,6,13,20,21,14,31,17,18,28,3,16,15,32,33,37/E:(1,2)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/rA:37cCCNCCCCCCCCCCCONCNCCCCCCCCCNCCCOOCCCS/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;d17;s18;d19;s16s20;s21;s22;d23;s24;d25;d22s26;s25;s28;s28;s20;d31;s31;s33;s34;s19;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34N4O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.1311 |
Area: | 751.881 |
Solvation: | -3.66588 |
Coulombic: | -56.3291 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 518.671 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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