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Chemical ID: 7212266
Chemical ID:
7212266
Name [?]:
2-[3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)propanoylamino]propyl-diisopropyl-ammonium
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)NC(C)C[NH+](C(C)C)C(C)C)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H31N5O3/c1-11(2)20(12(3)4)10-13(5)18-16(23)8-9-21-15(7)17(22(24)25)14(6)19-21/h11-13H,8-10H2,1-7H3,(H,18,23)/p+1
InChi Info:
AuxInfo=1/1/N:17,18,20,21,13,1,22,8,7,14,16,19,12,2,4,9,3,11,6,15,5,23,10,24,25/E:(1,2,3,4)(11,12)(24,25)/CRV:22.5/rA:25cCCCCNNCCCONCCCN+CCCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s12;s14;s15;s16;s16;s15;s19;s19;s4;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H32N5O3+ |
All Atoms: | 57 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.4602 |
Area: | 599.084 |
Solvation: | -35.4373 |
Coulombic: | -8.01664 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 354.468 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.48 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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