Chemical ID: 6852165

CCCCOCC(C[NH+]1CCN(CC1)C(=O)C)O
Chemical ID:
6852165
Name [?]:
1-[4-(3-butoxy-2-hydroxy-propyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanone
SMILES [?]:
CCCCOCC(C[NH+]1CCN(CC1)C(=O)C)O
InChi [?]:
InChI=1/C13H26N2O3/c1-3-4-9-18-11-13(17)10-14-5-7-15(8-6-14)12(2)16/h13,17H,3-11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,17,2,3,10,14,11,13,4,8,6,15,7,9,12,16,18,5/E:(5,6)(7,8)/rA:18cCCCCOCCCN+CCNCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s9s13;s12;d15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H27N2O3+
All Atoms:45
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:-22.9773
Area:491.41
Solvation:-35.2626
Coulombic:-7.23891
Bond Count [?]
All:18
Single:17
Double:1
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:259.365
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:-0.02
LogP (Chemaxon):-0.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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