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Chemical ID: 5697826
Chemical ID:
5697826
Name [?]:
[1-[2-(4-hydroxy-3,5-ditert-butyl-phenyl)-2-oxo-ethyl]-3-methyl-benzoimidazol-2-ylidene]ammonium
SMILES [?]:
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)Cn2c3ccccc3n(c2=[NH2+])C
InChi [?]:
InChI=1/C24H31N3O2/c1-23(2,3)16-12-15(13-17(21(16)29)24(4,5)6)20(28)14-27-19-11-9-8-10-18(19)26(7)22(27)25/h8-13,25,29H,14H2,1-7H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,13,14,15,29,23,22,24,21,6,8,18,7,5,9,25,20,16,10,27,2,12,28,26,19,17,11/E:(1,2,3,4,5,6)(12,13)(16,17)(23,24)/rA:29nCCCCCCCCCCOCCCCCOCNCCCCCCNCN+C/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s9;s12;s12;s12;s7;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s25;s19s26;d27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32N3O2+ |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.8429 |
Area: | 615.26 |
Solvation: | -40.2244 |
Coulombic: | -40.9656 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.53 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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