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Chemical ID: 6718957
Chemical ID:
6718957
Name [?]:
1-[1-[(3-chlorophenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-3-methyl-3,4,5,6-tetrahydro-2H-pyridine
SMILES [?]:
CC1CCC[NH+](C1)C2CC[NH+](CC2)Cc3cccc(c3)Cl
InChi [?]:
InChI=1/C18H27ClN2/c1-15-4-3-9-21(13-15)18-7-10-20(11-8-18)14-16-5-2-6-17(19)12-16/h2,5-6,12,15,18H,3-4,7-11,13-14H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,17,4,3,16,18,9,13,5,10,12,20,7,14,2,15,19,8,21,11,6/E:(7,8)(10,11)/rA:21cCCCCCN+CCCCN+CCCCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H29ClN2+2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -81.1619 |
Area: | 513.934 |
Solvation: | -94.0103 |
Coulombic: | 94.8639 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 308.889 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.95 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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