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Chemical ID: 6821954
Chemical ID:
6821954
Name [?]:
2-(3,5-dimethylphenoxy)-N-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]acetamide
SMILES [?]:
Cc1cc(cc(c1)OCC(=O)NCCC[NH+]2CCOCC2)C
InChi [?]:
InChI=1/C17H26N2O3/c1-14-10-15(2)12-16(11-14)22-13-17(20)18-4-3-5-19-6-8-21-9-7-19/h10-12H,3-9,13H2,1-2H3,(H,18,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,14,13,15,17,21,18,20,3,7,5,9,2,4,6,10,12,16,11,19,8/E:(1,2)(6,7)(8,9)(11,12)(14,15)/rA:22nCCCCCCCOCCONCCCN+CCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27N2O3+ |
All Atoms: | 49 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.5505 |
Area: | 551.289 |
Solvation: | -37.3327 |
Coulombic: | -3.00445 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 307.408 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.79 |
LogP (Chemaxon): | 1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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