Chemical ID: 7212386

CC[NH+](CC)CC(C)NC(=O)CCn1cc(cn1)[N+](=O)[O-]
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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