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Chemical ID: 7212266

Cc1c(c(n(n1)CCC(=O)NC(C)C[NH+](C(C)C)C(C)C)C)[N+](=O)[O-]

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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