Chemical ID: 7212287

CC[NH+](CC)CC(C)NC(=O)CCn1c(c(c(n1)C)Br)C
Chemical ID:
7212287
Name [?]:
2-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propanoylamino]propyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CC(C)NC(=O)CCn1c(c(c(n1)C)Br)C
InChi [?]:
InChI=1/C15H27BrN4O/c1-6-19(7-2)10-11(3)17-14(21)8-9-20-13(5)15(16)12(4)18-20/h11H,6-10H2,1-5H3,(H,17,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,8,19,21,2,4,12,13,6,7,17,15,10,16,20,9,18,3,14,11/E:(1,2)(6,7)/rA:21cCCN+CCCCCNCOCCNCCCNCBrC/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s17;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H28BrN4O+
All Atoms:49
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:-17.4884
Area:552.885
Solvation:-31.3105
Coulombic:5.23958
Bond Count [?]
All:21
Single:18
Double:3
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:360.313
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:2.18
LogP (Chemaxon):1.48

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