Chemical ID: 5081978

CCCCNc1ccc(cc1)C(=O)OCC[N+](C)(C)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue