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Chemical ID: 6147365
Chemical ID:
6147365
Name [?]:
2-(3,4-dimethoxyphenyl)ethyl-(5,7-dimethyl-2-phenyl-chromen-4-ylidene)-ammonium
SMILES [?]:
Cc1cc(c2c(=[NH+]CCc3ccc(c(c3)OC)OC)cc(oc2c1)c4ccccc4)C
InChi [?]:
InChI=1/C27H27NO3/c1-18-14-19(2)27-22(17-24(31-26(27)15-18)21-8-6-5-7-9-21)28-13-12-20-10-11-23(29-3)25(16-20)30-4/h5-11,14-17H,12-13H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,31,19,17,28,27,29,26,30,11,12,9,8,3,24,15,20,2,4,10,25,6,13,21,14,23,5,7,18,16,22/E:(6,7)(8,9)/rA:31nCCCCCCN+CCCCCCCCOCOCCCOCCCCCCCCC/rB:s1;s2;d3;s4;s5;w6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s6;d20;s21;d5s22;d2s23;s21;s25;d26;s27;d28;d25s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28NO3+ |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.7734 |
Area: | 666.966 |
Solvation: | -36.4475 |
Coulombic: | -11.5991 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.19 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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