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Chemical ID: 7185910
Chemical ID:
7185910
Name [?]:
1-benzyl-5-[2-(1-oxa-4-azoniacyclohex-4-yl)ethylaminomethylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
c1ccc(cc1)CN2C(=O)C(=CNCC[NH+]3CCOCC3)C(=O)NC2=O
InChi [?]:
InChI=1/C18H22N4O4/c23-16-15(12-19-6-7-21-8-10-26-11-9-21)17(24)22(18(25)20-16)13-14-4-2-1-3-5-14/h1-5,12,19H,6-11,13H2,(H,20,23,25)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,15,17,21,18,20,12,7,4,11,22,9,25,13,24,16,8,23,10,26,19/E:(2,3)(4,5)(8,9)(10,11)/rA:26nCCCCCCCNCOCCNCCN+CCOCCCONCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;w11;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s11;d22;s22;s8s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N4O4+ |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.577 |
Area: | 569.238 |
Solvation: | -35.8079 |
Coulombic: | -35.3972 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 359.4 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 0.02 |
LogP (Chemaxon): | -0.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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