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Chemical ID: 6719768
Chemical ID:
6719768
Name [?]:
(4-ethoxyphenyl)methyl-(4-pyrrolidin-1-ylphenyl)-ammonium
SMILES [?]:
CCOc1ccc(cc1)C[NH2+]c2ccc(cc2)N3CCCC3
InChi [?]:
InChI=1/C19H24N2O/c1-2-22-19-11-5-16(6-12-19)15-20-17-7-9-18(10-8-17)21-13-3-4-14-21/h5-12,20H,2-4,13-15H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,20,21,6,8,13,17,14,16,5,9,19,22,10,7,12,15,4,11,18,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:22nCCOCCCCCCCN+CCCCCCNCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25N2O+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.0045 |
Area: | 530.368 |
Solvation: | -36.2637 |
Coulombic: | 22.5598 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.415 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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