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Chemical ID: 7409471

CC[N+](=Cc1ccc(cc1)OC(C(=O)c2ccc(cc2Cl)Cl)n3cncn3)[O-]

Chemical ID:

7409471

Name [?]:

[4-[2-(2,4-dichlorophenyl)-2-oxo-1-(1,2,4-triazol-1-yl)ethoxy]phenyl]methylene-ethyl-oxido-ammonium

SMILES [?]:

CC[N+](=Cc1ccc(cc1)OC(C(=O)c2ccc(cc2Cl)Cl)n3cncn3)[O-]

InChi [?]:

InChI=1/C19H16Cl2N4O3/c1-2-24(27)10-13-3-6-15(7-4-13)28-19(25-12-22-11-23-25)18(26)16-8-5-14(20)9-17(16)21/h3-12,19H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,6,10,17,7,9,16,19,4,26,24,5,18,8,15,20,13,12,22,21,25,27,3,23,14,28,11/E:(3,4)(6,7)/CRV:24.5/rA:28cCCN+CCCCCCCOCCOCCCCCCClClNCNCNO-/rB:s1;s2;w3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s18;s12;s23;d24;s25;s23d26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆Cl₂N₄O₃
All Atoms:	44
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	-0.692745
Area:	628.09
Solvation:	-16.395
Coulombic:	-34.4363

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	419.261
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.0
LogP (Chemaxon):	4.22

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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