methyl hydrogen sulfate;pentan-1-amine

C6H17NO4S — CID 173267345

IUPACmethyl hydrogen sulfate;pentan-1-amine
SMILESCCCCCN.COS(=O)(=O)O
InChIInChI=1S/C5H13N.CH4O4S/c1-2-3-4-5-6;1-5-6(2,3)4/h2-6H2,1H3;1H3,(H,2,3,4)
InChIKeyYBPNOFISOXTYIT-UHFFFAOYSA-N
MW199.27 g/mol
LogP0.57
Rot. Bonds4

About methyl hydrogen sulfate;pentan-1-amine

methyl hydrogen sulfate;pentan-1-amine (PubChem CID 173267345) has the molecular formula C6H17NO4S and a molecular weight of 199.27 g/mol. Its IUPAC name is methyl hydrogen sulfate;pentan-1-amine.

Molecular Properties

Compound Namemethyl hydrogen sulfate;pentan-1-amine
PubChem CID173267345
Molecular FormulaC6H17NO4S
Molecular Weight199.27 g/mol
Exact Mass199.09
IUPAC Namemethyl hydrogen sulfate;pentan-1-amine
SMILESCCCCCN.COS(=O)(=O)O
InChIInChI=1S/C5H13N.CH4O4S/c1-2-3-4-5-6;1-5-6(2,3)4/h2-6H2,1H3;1H3,(H,2,3,4)
InChIKeyYBPNOFISOXTYIT-UHFFFAOYSA-N
XLogP0.57
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
bis(nonan-1-amine);sulfuric acid
CID 3055201
dimethyl sulfate;octadecan-1-amine
CID 174658904
azane;dodecan-1-amine;sulfuric acid
CID 173110292
dodecan-1-amine;dodecyl hydrogen sulfate
CID 159139860
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
methyl hydrogen sulfate;2-methylnonadecan-2-amine
CID 173392018
bis(nonan-1-amine);sulfate
CID 21153128
azane;methyl hydrogen sulfate;trioctylphosphane
CID 174431747
butane-1,4-diamine;methanesulfonic acid
CID 160759082
dodecan-1-amine;hydroxylamine
CID 175960605
butan-1-amine;N,N-dimethylmethanamine;sulfuric acid
CID 174720864

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;pentan-1-amine?
The IUPAC name of methyl hydrogen sulfate;pentan-1-amine (CID 173267345) is methyl hydrogen sulfate;pentan-1-amine.
What is the SMILES notation for methyl hydrogen sulfate;pentan-1-amine?
The canonical SMILES for methyl hydrogen sulfate;pentan-1-amine is CCCCCN.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;pentan-1-amine?
The InChIKey is YBPNOFISOXTYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CH4O4S/c1-2-3-4-5-6;1-5-6(2,3)4/h2-6H2,1H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;pentan-1-amine?
methyl hydrogen sulfate;pentan-1-amine has a molecular weight of 199.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;pentan-1-amine is sourced from PubChem (CID 173267345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).