Chemical ID: 7212724

Cc1c(cn(n1)C(C)C(=O)NCCC[NH+]2CCOCC2)Br
Chemical ID:
7212724
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]propanamide
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)NCCC[NH+]2CCOCC2)Br
InChi [?]:
InChI=1/C14H23BrN4O2/c1-11-13(15)10-19(17-11)12(2)14(20)16-4-3-5-18-6-8-21-9-7-18/h10,12H,3-9H2,1-2H3,(H,16,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,8,13,12,14,16,20,17,19,4,2,7,3,9,21,11,6,15,5,10,18/E:(6,7)(8,9)/rA:21cCCCCNNCCCONCCCN+CCOCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H24BrN4O2+
All Atoms:45
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:-22.9984
Area:535.354
Solvation:-36.3822
Coulombic:0.693111
Bond Count [?]
All:22
Single:19
Double:3
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:360.27
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:0.97
LogP (Chemaxon):0.43

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