methanamine;propyl hydrogen sulfate

C4H13NO4S — CID 174898654

IUPACmethanamine;propyl hydrogen sulfate
SMILESCCCOS(=O)(=O)O.CN
InChIInChI=1S/C3H8O4S.CH5N/c1-2-3-7-8(4,5)6;1-2/h2-3H2,1H3,(H,4,5,6);2H2,1H3
InChIKeyAEOWNGURGDYPSO-UHFFFAOYSA-N
MW171.22 g/mol
LogP-0.21
Rot. Bonds3

About methanamine;propyl hydrogen sulfate

methanamine;propyl hydrogen sulfate (PubChem CID 174898654) has the molecular formula C4H13NO4S and a molecular weight of 171.22 g/mol. Its IUPAC name is methanamine;propyl hydrogen sulfate.

Molecular Properties

Compound Namemethanamine;propyl hydrogen sulfate
PubChem CID174898654
Molecular FormulaC4H13NO4S
Molecular Weight171.22 g/mol
Exact Mass171.06
IUPAC Namemethanamine;propyl hydrogen sulfate
SMILESCCCOS(=O)(=O)O.CN
InChIInChI=1S/C3H8O4S.CH5N/c1-2-3-7-8(4,5)6;1-2/h2-3H2,1H3,(H,4,5,6);2H2,1H3
InChIKeyAEOWNGURGDYPSO-UHFFFAOYSA-N
XLogP-0.21
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

propyl hydrogen sulfate;hydrate
CID 88639002
propyl hydrogen sulfate;sulfane;urea
CID 174898459
butyl hydrogen sulfate;hydrazine
CID 88762415
butyl hydrogen sulfate;phosphane
CID 173112718
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
ethoxyethane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propyl hydrogen sulfate
CID 87747917
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618

Frequently Asked Questions

What is the IUPAC name of methanamine;propyl hydrogen sulfate?
The IUPAC name of methanamine;propyl hydrogen sulfate (CID 174898654) is methanamine;propyl hydrogen sulfate.
What is the SMILES notation for methanamine;propyl hydrogen sulfate?
The canonical SMILES for methanamine;propyl hydrogen sulfate is CCCOS(=O)(=O)O.CN.
What is the InChIKey of methanamine;propyl hydrogen sulfate?
The InChIKey is AEOWNGURGDYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4S.CH5N/c1-2-3-7-8(4,5)6;1-2/h2-3H2,1H3,(H,4,5,6);2H2,1H3.
What are the key properties of methanamine;propyl hydrogen sulfate?
methanamine;propyl hydrogen sulfate has a molecular weight of 171.22 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;propyl hydrogen sulfate is sourced from PubChem (CID 174898654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).