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Chemical ID: 4345940
Chemical ID:
4345940
Name [?]:
N,N-bis(3,4-dihydro-1H-isoquinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILES [?]:
c1ccc2c(c1)CCN(C2)C(=O)Nc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C16H14Cl2N2O/c17-14-6-5-13(9-15(14)18)19-16(21)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,15,16,7,8,19,10,5,4,14,17,18,11,21,20,13,9,12/rA:21nCCCCCCCCNCCONCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14Cl2N2O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4804 |
Area: | 498.677 |
Solvation: | -1.98654 |
Coulombic: | -32.2029 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 321.201 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.86 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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