2-hexylguanidine;sulfuric acid

C7H19N3O4S — CID 54601097

IUPAC2-hexylguanidine;sulfuric acid
SMILESCCCCCCN=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C7H17N3.H2O4S/c1-2-3-4-5-6-10-7(8)9;1-5(2,3)4/h2-6H2,1H3,(H4,8,9,10);(H2,1,2,3,4)
InChIKeyUBWXGMVQCTYAIW-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.19
Rot. Bonds5

About 2-hexylguanidine;sulfuric acid

2-hexylguanidine;sulfuric acid (PubChem CID 54601097) has the molecular formula C7H19N3O4S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-hexylguanidine;sulfuric acid.

Molecular Properties

Compound Name2-hexylguanidine;sulfuric acid
PubChem CID54601097
Molecular FormulaC7H19N3O4S
Molecular Weight241.31 g/mol
Exact Mass241.11
IUPAC Name2-hexylguanidine;sulfuric acid
SMILESCCCCCCN=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C7H17N3.H2O4S/c1-2-3-4-5-6-10-7(8)9;1-5(2,3)4/h2-6H2,1H3,(H4,8,9,10);(H2,1,2,3,4)
InChIKeyUBWXGMVQCTYAIW-UHFFFAOYSA-N
XLogP0.19
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-hexylguanidine;sulfuric acid?
The IUPAC name of 2-hexylguanidine;sulfuric acid (CID 54601097) is 2-hexylguanidine;sulfuric acid.
What is the SMILES notation for 2-hexylguanidine;sulfuric acid?
The canonical SMILES for 2-hexylguanidine;sulfuric acid is CCCCCCN=C(N)N.O=S(=O)(O)O.
What is the InChIKey of 2-hexylguanidine;sulfuric acid?
The InChIKey is UBWXGMVQCTYAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3.H2O4S/c1-2-3-4-5-6-10-7(8)9;1-5(2,3)4/h2-6H2,1H3,(H4,8,9,10);(H2,1,2,3,4).
What are the key properties of 2-hexylguanidine;sulfuric acid?
2-hexylguanidine;sulfuric acid has a molecular weight of 241.31 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylguanidine;sulfuric acid is sourced from PubChem (CID 54601097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).