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Chemical ID: 6147346
Chemical ID:
6147346
Name [?]:
(6-chloro-2-phenyl-chromen-4-ylidene)-(3-dimethylaminopropyl)ammonium
SMILES [?]:
CN(C)CCC[NH+]=c1cc(oc2c1cc(cc2)Cl)c3ccccc3
InChi [?]:
InChI=1/C20H21ClN2O/c1-23(2)12-6-11-22-18-14-20(15-7-4-3-5-8-15)24-19-10-9-16(21)13-17(18)19/h3-5,7-10,13-14H,6,11-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,5,20,24,16,17,6,4,14,9,19,15,13,8,12,10,18,7,2,11/E:(1,2)(4,5)(7,8)/rA:24nCNCCCCN+CCCOCCCCCCClCCCCCC/rB:s1;s2;s2;s4;s5;s6;w7;s8;d9;s10;s11;s8s12;d13;s14;d15;d12s16;s15;s10;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClN2O+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.476 |
Area: | 582.048 |
Solvation: | -34.0272 |
Coulombic: | -2.9593 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.854 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.72 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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