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Chemical ID: 7213245
Chemical ID:
7213245
Name [?]:
ethyl 6-hydroxy-6-[2-oxo-5-(3,4,5,6-tetrahydro-2H-pyridin-1-ylmethyl)-1,3-dihydroimidazol-4-yl]-hexanoate
SMILES [?]:
CCOC(=O)CCCCC(c1c([nH]c(=O)[nH]1)C[NH+]2CCCCC2)O
InChi [?]:
InChI=1/C17H29N3O4/c1-2-24-15(22)9-5-4-8-14(21)16-13(18-17(23)19-16)12-20-10-6-3-7-11-20/h14,21H,2-12H2,1H3,(H2,18,19,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,21,8,7,20,22,9,6,19,23,17,12,10,4,11,14,13,16,18,24,5,15,3/E:(6,7)(10,11)/rA:24cCCOCOCCCCCCCNCONCN+CCCCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;d11;s12;s13;d14;s11s14;s12;s17;s18;s19;s20;s21;s18s22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H30N3O4+ |
All Atoms: | 54 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.2752 |
Area: | 595.425 |
Solvation: | -35.1608 |
Coulombic: | -35.3257 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 340.438 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.7 |
LogP (Chemaxon): | 0.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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