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Chemical ID: 7212724
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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