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Chemical ID: 6429035
Chemical ID:
6429035
Name [?]:
N,N-dimethyl-2-(5-methyl-2,4-diphenyl-1-oxonia-3-azacyclohexa-2,4,6-trien-6-yl)-ethenamine
SMILES [?]:
Cc1c([o+]c(nc1c2ccccc2)c3ccccc3)C=CN(C)C
InChi [?]:
InChI=1/C21H21N2O/c1-16-19(14-15-23(2)3)24-21(18-12-8-5-9-13-18)22-20(16)17-10-6-4-7-11-17/h4-15H,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,23,24,11,17,10,12,16,18,9,13,15,19,20,21,2,8,14,3,7,5,6,22,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:24+1/rA:24nCCCO+CNCCCCCCCCCCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;d8s12;s5;s14;d15;s16;d17;d14s18;s3;w20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N2O+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -11.8778 |
Area: | 520.158 |
Solvation: | -24.8817 |
Coulombic: | 3.03733 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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