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Chemical ID: 6722554
Chemical ID:
6722554
Name [?]:
N-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5-oxo-1-(p-tolylmethyl)pyrrolidine-2-carboxamide
SMILES [?]:
Cc1ccc(cc1)CN2C(CCC2=O)C(=O)NCC[NH+]3CCOCC3
InChi [?]:
InChI=1/C19H27N3O3/c1-15-2-4-16(5-3-15)14-22-17(6-7-18(22)23)19(24)20-8-9-21-10-12-25-13-11-21/h2-5,17H,6-14H2,1H3,(H,20,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,11,12,18,19,21,25,22,24,8,2,5,10,13,15,17,20,9,14,16,23/E:(2,3)(4,5)(10,11)(12,13)/rA:25cCCCCCCCCNCCCCOCONCCN+CCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s9s12;d13;s10;d15;s15;s17;s18;s19;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H28N3O3+ |
All Atoms: | 53 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.2761 |
Area: | 576.608 |
Solvation: | -37.6913 |
Coulombic: | -10.1647 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.444 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.71 |
LogP (Chemaxon): | 0.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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