2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid

C9H16Cl2N4O9S2 — CID 159030999

IUPAC2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid
SMILESNC(N)=NNCCOc1c(Cl)cccc1Cl.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C9H12Cl2N4O.2H2O4S/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13;2*1-5(2,3)4/h1-3,14H,4-5H2,(H4,12,13,15);2*(H2,1,2,3,4)
InChIKeyJUWOLQZZYOSOMN-UHFFFAOYSA-N
MW459.29 g/mol
LogP-0.16
Rot. Bonds5

About 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid

2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid (PubChem CID 159030999) has the molecular formula C9H16Cl2N4O9S2 and a molecular weight of 459.29 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid
PubChem CID159030999
Molecular FormulaC9H16Cl2N4O9S2
Molecular Weight459.29 g/mol
Exact Mass457.97
IUPAC Name2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid
SMILESNC(N)=NNCCOc1c(Cl)cccc1Cl.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C9H12Cl2N4O.2H2O4S/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13;2*1-5(2,3)4/h1-3,14H,4-5H2,(H4,12,13,15);2*(H2,1,2,3,4)
InChIKeyJUWOLQZZYOSOMN-UHFFFAOYSA-N
XLogP-0.16
TPSA234.86 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Guanoclor
CID 71835
Hydrazine, 1-(2-(o-chlorophenoxy)ethyl)-, hydrogen sulfate (1:1)
CID 164995
Guanoclor Sulfate
CID 21124335
Bis[3-[2-(2,6-dichlorophenoxy)ethyl]carbazamidine] sulphate
CID 71834
2-(2,6-Dichlorophenoxy)ethylhydrazine
CID 3798878
2-[2-(2-Chlorophenoxy)ethyl]guanidine;sulfuric acid
CID 158588782
2-[2-(2,4-Dichlorophenoxy)ethyl]guanidine;sulfuric acid
CID 159818297
2-[2-(2-Chloro-4-fluorophenoxy)ethylamino]guanidine
CID 95457943
2-[2-(2,6-Dichlorophenoxy)ethylamino]guanidine;methane
CID 159811926
Bis(2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine);sulfate
CID 164662
[2-(2,6-Dichlorophenoxy)ethylamino]azanium
CID 3798877
CID 21124333
CID 21124333

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid?
The IUPAC name of 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid (CID 159030999) is 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid.
What is the SMILES notation for 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid?
The canonical SMILES for 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid is NC(N)=NNCCOc1c(Cl)cccc1Cl.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid?
The InChIKey is JUWOLQZZYOSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N4O.2H2O4S/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13;2*1-5(2,3)4/h1-3,14H,4-5H2,(H4,12,13,15);2*(H2,1,2,3,4).
What are the key properties of 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid?
2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid has a molecular weight of 459.29 g/mol, XLogP of -0.16, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid is sourced from PubChem (CID 159030999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).