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Chemical ID: 7212493
Chemical ID:
7212493
Name [?]:
2-[2-(4-bromo-3-methyl-pyrazol-1-yl)acetyl]aminopropyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CC(C)NC(=O)Cn1cc(c(n1)C)Br
InChi [?]:
InChI=1/C13H23BrN4O/c1-5-17(6-2)7-10(3)15-13(19)9-18-8-12(14)11(4)16-18/h8,10H,5-7,9H2,1-4H3,(H,15,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,8,18,2,4,6,14,12,7,16,15,10,19,9,17,3,13,11/E:(1,2)(5,6)/rA:19cCCN+CCCCCNCOCNCCCNCBr/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;d14;s15;s13d16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H24BrN4O+ |
All Atoms: | 43 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.6315 |
Area: | 504.188 |
Solvation: | -32.2362 |
Coulombic: | 5.40337 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 332.26 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.79 |
LogP (Chemaxon): | 1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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