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Chemical ID: 6487536
Chemical ID:
6487536
Name [?]:
3-oxo-2-(4-trimethylammoniophenyl)-inden-1-olate
SMILES [?]:
C[N+](C)(C)c1ccc(cc1)C2=C(c3ccccc3C2=O)[O-]
InChi [?]:
InChI=1/C18H17NO2/c1-19(2,3)13-10-8-12(9-11-13)16-17(20)14-6-4-5-7-15(14)18(16)21/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,15,16,14,17,7,9,6,10,8,5,13,18,11,12,19,2,21,20/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(20,21)/CRV:19+1,20-1/rA:21nCN+CCCCCCCCCCCCCCCCCOO-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;d14;s15;d16;d13s17;s11s18;d19;s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.9783 |
Area: | 470.198 |
Solvation: | -44.7332 |
Coulombic: | 3.10931 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 279.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.94 |
LogP (Chemaxon): | -2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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