2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid

C9H14ClN3O5S — CID 158588782

IUPAC2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid
SMILESNC(N)=NCCOc1ccccc1Cl.O=S(=O)(O)O
InChIInChI=1S/C9H12ClN3O.H2O4S/c10-7-3-1-2-4-8(7)14-6-5-13-9(11)12;1-5(2,3)4/h1-4H,5-6H2,(H4,11,12,13);(H2,1,2,3,4)
InChIKeyHUECQLXECHCLKX-UHFFFAOYSA-N
MW311.75 g/mol
LogP0.34
Rot. Bonds4

About 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid

2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid (PubChem CID 158588782) has the molecular formula C9H14ClN3O5S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid
PubChem CID158588782
Molecular FormulaC9H14ClN3O5S
Molecular Weight311.75 g/mol
Exact Mass311.03
IUPAC Name2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid
SMILESNC(N)=NCCOc1ccccc1Cl.O=S(=O)(O)O
InChIInChI=1S/C9H12ClN3O.H2O4S/c10-7-3-1-2-4-8(7)14-6-5-13-9(11)12;1-5(2,3)4/h1-4H,5-6H2,(H4,11,12,13);(H2,1,2,3,4)
InChIKeyHUECQLXECHCLKX-UHFFFAOYSA-N
XLogP0.34
TPSA148.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid?
The IUPAC name of 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid (CID 158588782) is 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid?
The canonical SMILES for 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid is NC(N)=NCCOc1ccccc1Cl.O=S(=O)(O)O.
What is the InChIKey of 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid?
The InChIKey is HUECQLXECHCLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O.H2O4S/c10-7-3-1-2-4-8(7)14-6-5-13-9(11)12;1-5(2,3)4/h1-4H,5-6H2,(H4,11,12,13);(H2,1,2,3,4).
What are the key properties of 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid?
2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid has a molecular weight of 311.75 g/mol, XLogP of 0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)ethyl]guanidine;sulfuric acid is sourced from PubChem (CID 158588782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).