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Chemical ID: 7164443
Chemical ID:
7164443
Name [?]:
cycloheptyl-[(3-ethoxy-4-methoxy-phenyl)methyl]ammonium
SMILES [?]:
CCOc1cc(ccc1OC)C[NH2+]C2CCCCCC2
InChi [?]:
InChI=1/C17H27NO2/c1-3-20-17-12-14(10-11-16(17)19-2)13-18-15-8-6-4-5-7-9-15/h10-12,15,18H,3-9,13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,11,2,17,18,16,19,15,20,7,8,5,12,6,14,9,4,13,10,3/E:(4,5)(6,7)(8,9)/rA:20nCCOCCCCCCOCCN+CCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;s12;s13;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H28NO2+ |
All Atoms: | 48 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.7085 |
Area: | 498.813 |
Solvation: | -38.1788 |
Coulombic: | 21.7795 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.41 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.92 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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