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Chemical ID: 7212493

Chemical ID:

7212493

Name [?]:

2-[2-(4-bromo-3-methyl-pyrazol-1-yl)acetyl]aminopropyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CC(C)NC(=O)Cn1cc(c(n1)C)Br

InChi [?]:

InChI=1/C13H23BrN4O/c1-5-17(6-2)7-10(3)15-13(19)9-18-8-12(14)11(4)16-18/h8,10H,5-7,9H2,1-4H3,(H,15,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,5,8,18,2,4,6,14,12,7,16,15,10,19,9,17,3,13,11/E:(1,2)(5,6)/rA:19cCCN+CCCCCNCOCNCCCNCBr/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;d14;s15;s13d16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₄BrN₄O+
All Atoms:	43
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.6315
Area:	504.188
Solvation:	-32.2362
Coulombic:	5.40337

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	332.26
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.79
LogP (Chemaxon):	1.28

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value