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Chemical ID: 7194305
Chemical ID:
7194305
Name [?]:
1,2-diphenylethyl-(1H-pyridin-4-ylmethyl)ammonium
SMILES [?]:
c1ccc(cc1)CC(c2ccccc2)[NH2+]Cc3cc[nH+]cc3
InChi [?]:
InChI=1/C20H20N2/c1-3-7-17(8-4-1)15-20(19-9-5-2-6-10-19)22-16-18-11-13-21-14-12-18/h1-14,20,22H,15-16H2/p+2
InChi Info:
AuxInfo=1/1/N:1,12,2,6,11,13,3,5,10,14,18,22,19,21,7,16,4,17,9,8,20,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:22cCCCCCCCCCCCCCCN+CCCCN+CC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s8;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2+2 |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -84.3061 |
Area: | 510.905 |
Solvation: | -97.0787 |
Coulombic: | 75.2096 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.402 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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