2-propan-2-ylguanidine;sulfuric acid

C4H13N3O4S — CID 11644095

IUPAC2-propan-2-ylguanidine;sulfuric acid
SMILESCC(C)N=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C4H11N3.H2O4S/c1-3(2)7-4(5)6;1-5(2,3)4/h3H,1-2H3,(H4,5,6,7);(H2,1,2,3,4)
InChIKeyXMIWFFMIJCOJLR-UHFFFAOYSA-N
MW199.23 g/mol
LogP-0.98
Rot. Bonds1

About 2-propan-2-ylguanidine;sulfuric acid

2-propan-2-ylguanidine;sulfuric acid (PubChem CID 11644095) has the molecular formula C4H13N3O4S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-propan-2-ylguanidine;sulfuric acid.

Molecular Properties

Compound Name2-propan-2-ylguanidine;sulfuric acid
PubChem CID11644095
Molecular FormulaC4H13N3O4S
Molecular Weight199.23 g/mol
Exact Mass199.06
IUPAC Name2-propan-2-ylguanidine;sulfuric acid
SMILESCC(C)N=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C4H11N3.H2O4S/c1-3(2)7-4(5)6;1-5(2,3)4/h3H,1-2H3,(H4,5,6,7);(H2,1,2,3,4)
InChIKeyXMIWFFMIJCOJLR-UHFFFAOYSA-N
XLogP-0.98
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-ylguanidine;sulfuric acid?
The IUPAC name of 2-propan-2-ylguanidine;sulfuric acid (CID 11644095) is 2-propan-2-ylguanidine;sulfuric acid.
What is the SMILES notation for 2-propan-2-ylguanidine;sulfuric acid?
The canonical SMILES for 2-propan-2-ylguanidine;sulfuric acid is CC(C)N=C(N)N.O=S(=O)(O)O.
What is the InChIKey of 2-propan-2-ylguanidine;sulfuric acid?
The InChIKey is XMIWFFMIJCOJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3.H2O4S/c1-3(2)7-4(5)6;1-5(2,3)4/h3H,1-2H3,(H4,5,6,7);(H2,1,2,3,4).
What are the key properties of 2-propan-2-ylguanidine;sulfuric acid?
2-propan-2-ylguanidine;sulfuric acid has a molecular weight of 199.23 g/mol, XLogP of -0.98, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylguanidine;sulfuric acid is sourced from PubChem (CID 11644095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).