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Chemical ID: 6608245
Chemical ID:
6608245
Name [?]:
(4-bromophenyl)-[2-(3,4-dimethoxyphenyl)-6-methyl-chromen-4-ylidene]-ammonium
SMILES [?]:
Cc1ccc2c(c1)c(=[NH+]c3ccc(cc3)Br)cc(o2)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C24H20BrNO3/c1-15-4-10-21-19(12-15)20(26-18-8-6-17(25)7-9-18)14-23(29-21)16-5-11-22(27-2)24(13-16)28-3/h4-14H,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,29,27,3,21,12,14,11,15,4,22,7,25,17,2,20,13,10,6,8,5,23,18,24,16,9,28,26,19/E:(6,7)(8,9)/rA:29nCCCCCCCCN+CCCCCCBrCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s5s18;s18;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21BrNO3+ |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.7842 |
Area: | 616.599 |
Solvation: | -37.1992 |
Coulombic: | -10.6831 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 451.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.53 |
LogP (Chemaxon): | 6.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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