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Chemical ID: 7174362
Chemical ID:
7174362
Name [?]:
4-(1-cyclopentyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-1-oxa-4-azoniacyclohexane
SMILES [?]:
C1CCC(C1)[NH+]2CCC(CC2)[NH+]3CCOCC3
InChi [?]:
InChI=1/C14H26N2O/c1-2-4-13(3-1)15-7-5-14(6-8-15)16-9-11-17-12-10-16/h13-14H,1-12H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,5,3,8,10,7,11,13,17,14,16,4,9,6,12,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:17nCCCCCN+CCCCCN+CCOCC/rB:s1;s2;s3;s1s4;s4;s6;s7;s8;s9;s6s10;s9;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H28N2O+2 |
All Atoms: | 45 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -85.699 |
Area: | 420.847 |
Solvation: | -96.2202 |
Coulombic: | 91.3877 |
Bond Count [?]
All: | 19 |
Single: | 19 |
Double: | 0 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 240.385 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.32 |
LogP (Chemaxon): | 0.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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