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Chemical ID: 7450444
Chemical ID:
7450444
Name [?]:
5-[1-(2-dimethylammonioethylamino)ethylidene]-2,6-dioxo-1-phenyl-pyrimidin-4-olate
SMILES [?]:
CC(=C1C(=NC(=O)N(C1=O)c2ccccc2)[O-])NCC[NH+](C)C
InChi [?]:
InChI=1/C16H20N4O3/c1-11(17-9-10-19(2)3)13-14(21)18-16(23)20(15(13)22)12-7-5-4-6-8-12/h4-8,17H,9-10H2,1-3H3,(H,18,21,23)
InChi Info:
AuxInfo=1/1/N:1,22,23,14,13,15,12,16,19,20,2,11,3,4,9,6,18,5,21,8,17,10,7/E:(2,3)(5,6)(7,8)/rA:23nCCCCNCONCOCCCCCCO-NCCN+CC/rB:s1;w2;s3;d4;s5;d6;s6;s3s8;d9;s8;s11;d12;s13;d14;d11s15;s4;s2;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N4O3 |
All Atoms: | 43 |
Heavy Atoms: | 23 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -32.6445 |
Area: | 521.72 |
Solvation: | -45.6875 |
Coulombic: | -32.1705 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 0.49 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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