guanidine;propan-2-yl hydrogen sulfate

C4H13N3O4S — CID 175078270

IUPACguanidine;propan-2-yl hydrogen sulfate
SMILESCC(C)OS(=O)(=O)O.[H]N=C(N)N
InChIInChI=1S/C3H8O4S.CH5N3/c1-3(2)7-8(4,5)6;2-1(3)4/h3H,1-2H3,(H,4,5,6);(H5,2,3,4)
InChIKeyHADXDAVUARZDCW-UHFFFAOYSA-N
MW199.23 g/mol
LogP-0.95
Rot. Bonds2

About guanidine;propan-2-yl hydrogen sulfate

guanidine;propan-2-yl hydrogen sulfate (PubChem CID 175078270) has the molecular formula C4H13N3O4S and a molecular weight of 199.23 g/mol. Its IUPAC name is guanidine;propan-2-yl hydrogen sulfate.

Molecular Properties

Compound Nameguanidine;propan-2-yl hydrogen sulfate
PubChem CID175078270
Molecular FormulaC4H13N3O4S
Molecular Weight199.23 g/mol
Exact Mass199.06
IUPAC Nameguanidine;propan-2-yl hydrogen sulfate
SMILESCC(C)OS(=O)(=O)O.[H]N=C(N)N
InChIInChI=1S/C3H8O4S.CH5N3/c1-3(2)7-8(4,5)6;2-1(3)4/h3H,1-2H3,(H,4,5,6);(H5,2,3,4)
InChIKeyHADXDAVUARZDCW-UHFFFAOYSA-N
XLogP-0.95
TPSA139.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

propan-2-yl hydrogen sulfate;zirconium
CID 175368295
propan-2-yl hydrogen sulfate;triethyl(methyl)azanium
CID 174759318
guanidine;sulfuric acid
CID 159331300
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
propan-2-yloxysulfonylmethanesulfonic acid
CID 151617954
pentan-2-yl hydrogen sulfate
CID 23335662
[(2S)-5-methylhexan-2-yl] hydrogen sulfate
CID 89320849
dipropan-2-yl sulfate
CID 18096
guanidine;sulfuric acid;urea
CID 87661004
1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
azanium propan-2-yl sulfate
CID 87164881
dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride
CID 88632022

Frequently Asked Questions

What is the IUPAC name of guanidine;propan-2-yl hydrogen sulfate?
The IUPAC name of guanidine;propan-2-yl hydrogen sulfate (CID 175078270) is guanidine;propan-2-yl hydrogen sulfate.
What is the SMILES notation for guanidine;propan-2-yl hydrogen sulfate?
The canonical SMILES for guanidine;propan-2-yl hydrogen sulfate is CC(C)OS(=O)(=O)O.[H]N=C(N)N.
What is the InChIKey of guanidine;propan-2-yl hydrogen sulfate?
The InChIKey is HADXDAVUARZDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4S.CH5N3/c1-3(2)7-8(4,5)6;2-1(3)4/h3H,1-2H3,(H,4,5,6);(H5,2,3,4).
What are the key properties of guanidine;propan-2-yl hydrogen sulfate?
guanidine;propan-2-yl hydrogen sulfate has a molecular weight of 199.23 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;propan-2-yl hydrogen sulfate is sourced from PubChem (CID 175078270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).