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Chemical ID: 6760254
Chemical ID:
6760254
Name [?]:
[3-(2,2-dimethyltetrahydropyran-4-yl)-4-phenyl-butyl]-(2-furylmethyl)ammonium
SMILES [?]:
CC1(CC(CCO1)C(CC[NH2+]Cc2ccco2)Cc3ccccc3)C
InChi [?]:
InChI=1/C22H31NO2/c1-22(2)16-20(11-14-25-22)19(15-18-7-4-3-5-8-18)10-12-23-17-21-9-6-13-24-21/h3-9,13,19-20,23H,10-12,14-17H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,25,22,21,23,15,20,24,14,9,5,10,16,6,18,3,12,19,8,4,13,2,11,17,7/E:(1,2)(4,5)(7,8)/rA:25cCCCCCCOCCCN+CCCCCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s9;s10;s11;s12;d13;s14;d15;s13s16;s8;s18;s19;d20;s21;d22;d19s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H32NO2+ |
All Atoms: | 57 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -23.5008 |
Area: | 568.072 |
Solvation: | -37.7026 |
Coulombic: | 20.1228 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 342.495 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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