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Chemical ID: 5081978
Chemical ID:
5081978
Name [?]:
2-(4-butylaminobenzoyl)oxyethyl-trimethyl-ammonium
SMILES [?]:
CCCCNc1ccc(cc1)C(=O)OCC[N+](C)(C)C
InChi [?]:
InChI=1/C16H26N2O2/c1-5-6-11-17-15-9-7-14(8-10-15)16(19)20-13-12-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3/p+1
InChi Info:
AuxInfo=1/5/N:1,18,19,20,2,3,8,10,7,11,4,16,15,9,6,12,5,17,13,14/E:(2,3,4)(7,8)(9,10)/CRV:18+1,19-1/rA:20nCCCCNCCCCCCCOOCCN+CCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H27N2O2+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.2819 |
Area: | 517.484 |
Solvation: | -30.219 |
Coulombic: | -7.92196 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 279.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.53 |
LogP (Chemaxon): | -2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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