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Chemical ID: 7212386
Chemical ID:
7212386
Name [?]:
diethyl-[2-[3-(4-nitropyrazol-1-yl)propanoylamino]propyl]ammonium
SMILES [?]:
CC[NH+](CC)CC(C)NC(=O)CCn1cc(cn1)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H23N5O3/c1-4-16(5-2)9-11(3)15-13(19)6-7-17-10-12(8-14-17)18(20)21/h8,10-11H,4-7,9H2,1-3H3,(H,15,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,8,2,4,12,13,17,6,15,7,16,10,18,9,3,14,19,11,20,21/E:(1,2)(4,5)(20,21)/CRV:18.5/rA:21cCCN+CCCCCNCOCCNCCCNN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H24N5O3+ |
All Atoms: | 45 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.4647 |
Area: | 526.007 |
Solvation: | -38.6149 |
Coulombic: | -5.48669 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 298.362 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.18 |
LogP (Chemaxon): | 0.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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