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Chemical ID: 5282889
Chemical ID:
5282889
Name [?]:
1-[(5,5-dimethyl-3-oxo-1-cyclohexenyl)aminomethyl]-N,N-bis[1-[(5,5-dimethyl-3-oxo-1-cyclohexenyl)aminomethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILES [?]:
CC1(CC(=CC(=O)C1)NCC2c3ccccc3CCN2C(=S)NC4CCCC4)C
InChi [?]:
InChI=1/C24H33N3OS/c1-24(2)14-19(13-20(28)15-24)25-16-22-21-10-6-3-7-17(21)11-12-27(22)23(29)26-18-8-4-5-9-18/h3,6-7,10,13,18,22,25H,4-5,8-9,11-12,14-16H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,29,15,26,27,14,16,25,28,13,18,19,5,3,8,10,17,24,4,6,12,11,21,2,9,23,20,7,22/E:(1,2)(4,5)(8,9)/rA:29cCCCCCCOCNCCCCCCCCCCNCSNCCCCCC/rB:s1;s2;s3;d4;s5;d6;s2s6;s4;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s11s19;s20;d21;s21;s23;s24;s25;s26;s24s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7716 |
Area: | 612.393 |
Solvation: | -2.53826 |
Coulombic: | -40.9832 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.604 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.71 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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