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Chemical ID: 6771413
Chemical ID:
6771413
Name [?]:
(3-butoxyphenyl)methyl-(3-ethoxypropyl)ammonium
SMILES [?]:
CCCCOc1cccc(c1)C[NH2+]CCCOCC
InChi [?]:
InChI=1/C16H27NO2/c1-3-5-12-19-16-9-6-8-15(13-16)14-17-10-7-11-18-4-2/h6,8-9,13,17H,3-5,7,10-12,14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,19,2,18,3,8,15,9,7,14,16,4,11,12,10,6,13,17,5/rA:19nCCCCOCCCCCCCN+CCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H28NO2+ |
All Atoms: | 47 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.8004 |
Area: | 537.196 |
Solvation: | -37.2303 |
Coulombic: | 19.533 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 266.399 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.39 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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