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Chemical ID: 6492849
Chemical ID:
6492849
Name [?]:
2-(1-azoniacyclohept-1-yl)-N,N-dicyclohexyl-acetamide
SMILES [?]:
C1CCC[NH+](CC1)CC(=O)N(C2CCCCC2)C3CCCCC3
InChi [?]:
InChI=1/C20H36N2O/c23-20(17-21-15-9-1-2-10-16-21)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h18-19H,1-17H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,15,21,14,16,20,22,7,3,13,17,19,23,6,4,8,12,18,9,5,11,10/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19)/rA:23nCCCCN+CCCCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s1s6;s5;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s11;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H37N2O+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.0492 |
Area: | 511.459 |
Solvation: | -28.8357 |
Coulombic: | 10.9229 |
Bond Count [?]
All: | 25 |
Single: | 24 |
Double: | 1 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.26 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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