Chemical ID: 7212383

CC[NH+](CC)CC(C)NC(=O)CCn1c(c(c(n1)C)[N+](=O)[O-])C
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

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Experimental Annotations

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Descriptor Annotations

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