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Chemical ID: 7174351
Chemical ID:
7174351
Name [?]:
benzyl-[1-[(2-ethoxyphenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-ethyl-ammonium
SMILES [?]:
CC[NH+](Cc1ccccc1)C2CC[NH+](CC2)Cc3ccccc3OCC
InChi [?]:
InChI=1/C23H32N2O/c1-3-25(18-20-10-6-5-7-11-20)22-14-16-24(17-15-22)19-21-12-8-9-13-23(21)26-4-2/h5-13,22H,3-4,14-19H2,1-2H3/p+2
InChi Info:
AuxInfo=1/1/N:1,26,2,25,8,7,9,20,21,6,10,19,22,12,16,13,15,4,17,5,18,11,23,14,3,24/E:(6,7)(10,11)(14,15)(16,17)/rA:26cCCN+CCCCCCCCCCN+CCCCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H34N2O+2 |
All Atoms: | 60 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -75.2484 |
Area: | 595.804 |
Solvation: | -90.1435 |
Coulombic: | 82.5893 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.529 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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