ChemDB: Chemical Search
Download
Chemical ID: 7212383
Chemical ID:
7212383
Name [?]:
2-[3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)propanoylamino]propyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CC(C)NC(=O)CCn1c(c(c(n1)C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C15H27N5O3/c1-6-18(7-2)10-11(3)16-14(21)8-9-19-13(5)15(20(22)23)12(4)17-19/h11H,6-10H2,1-5H3,(H,16,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,8,19,23,2,4,12,13,6,7,17,15,10,16,9,18,3,14,20,11,21,22/E:(1,2)(6,7)(22,23)/CRV:20.5/rA:23cCCN+CCCCCNCOCCNCCCNCN+OO-C/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s17;s16;d20;s20;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H28N5O3+ |
All Atoms: | 51 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.899 |
Area: | 565.352 |
Solvation: | -38.0328 |
Coulombic: | -6.60361 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 326.415 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.56 |
LogP (Chemaxon): | 0.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|