Chemical ID: 7120649

CCc1c(ccc([nH+]1)C)OCc2[nH]c3cnccc3n2
Chemical ID:
7120649
Name [?]:
8-[(2-ethyl-6-methyl-1H-pyridin-3-yl)oxymethyl]-3,7,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene
SMILES [?]:
CCc1c(ccc([nH+]1)C)OCc2[nH]c3cnccc3n2
InChi [?]:
InChI=1/C15H16N4O/c1-3-11-14(5-4-10(2)17-11)20-9-15-18-12-6-7-16-8-13(12)19-15/h4-8H,3,9H2,1-2H3,(H,18,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,9,2,6,5,18,17,15,11,7,3,19,14,4,12,16,8,20,13,10/rA:20nCCCCCCCN+COCCNCCNCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s4;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;d12s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17N4O+
All Atoms:37
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-20.9109
Area:471.201
Solvation:-32.6909
Coulombic:-22.0899
Bond Count [?]
All:22
Single:15
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:269.322
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:1.33
LogP (Chemaxon):1.68

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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