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Chemical ID: 4945263
Chemical ID:
4945263
Name [?]:
[4-[1-ethyl-2-(4-oxoniophenyl)-but-1-enyl]phenyl]oxonium
SMILES [?]:
CCC(=C(CC)c1ccc(cc1)[OH2+])c2ccc(cc2)[OH2+]
InChi [?]:
InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/p+2
InChi Info:
AuxInfo=1/1/N:1,6,2,5,15,19,8,12,16,18,9,11,14,7,17,10,3,4,20,13/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/rA:20nCCCCCCCCCCCCO+CCCCCCO+/rB:s1;s2;w3;s4;s5;s4;s7;d8;s9;d10;d7s11;s10;s3;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22O2+2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -91.3349 |
Area: | 466.344 |
Solvation: | -102.994 |
Coulombic: | -29.95 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 270.366 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.48 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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