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Chemical ID: 4304005
Chemical ID:
4304005
Name [?]:
1-(4-hydroxy-3,5-ditert-butyl-phenyl)-2-[2-imino-3-(p-tolylmethyl)benzoimidazol-1-yl]-ethanone
SMILES [?]:
Cc1ccc(cc1)Cn2c3ccccc3n(c2=N)CC(=O)c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C
InChi [?]:
InChI=1/C31H37N3O2/c1-20-12-14-21(15-13-20)18-33-25-10-8-9-11-26(25)34(29(33)32)19-27(35)22-16-23(30(2,3)4)28(36)24(17-22)31(5,6)7/h8-17,32,36H,18-19H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,29,30,31,34,35,36,12,13,11,14,3,7,4,6,27,23,8,19,2,5,22,26,24,10,15,20,25,17,28,33,18,9,16,21,32/E:(2,3,4,5,6,7)(12,13)(14,15)(16,17)(23,24)(30,31)/rA:36nCCCCCCCCNCCCCCCNCNCCOCCCCCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;w17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s28;s28;s28;s25;s24;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H37N3O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5148 |
Area: | 731.593 |
Solvation: | -4.77502 |
Coulombic: | -51.9332 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 483.645 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 9.03 |
LogP (Chemaxon): | 8.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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