3-methyliminobutyl hydrogen sulfate

C5H11NO4S — CID 90248993

IUPAC3-methyliminobutyl hydrogen sulfate
SMILESC/N=C(\C)CCOS(=O)(=O)O
InChIInChI=1S/C5H11NO4S/c1-5(6-2)3-4-10-11(7,8)9/h3-4H2,1-2H3,(H,7,8,9)/b6-5+
InChIKeyDZGWCINHULJWDG-AATRIKPKSA-N
MW181.21 g/mol
LogP0.29
Rot. Bonds4

About 3-methyliminobutyl hydrogen sulfate

3-methyliminobutyl hydrogen sulfate (PubChem CID 90248993) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 3-methyliminobutyl hydrogen sulfate.

Molecular Properties

Compound Name3-methyliminobutyl hydrogen sulfate
PubChem CID90248993
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name3-methyliminobutyl hydrogen sulfate
SMILESC/N=C(\C)CCOS(=O)(=O)O
InChIInChI=1S/C5H11NO4S/c1-5(6-2)3-4-10-11(7,8)9/h3-4H2,1-2H3,(H,7,8,9)/b6-5+
InChIKeyDZGWCINHULJWDG-AATRIKPKSA-N
XLogP0.29
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
CID 173464262
19-oxoicosyl hydrogen sulfate
CID 88640625
propyl hydrogen sulfate;hydrate
CID 88639002
3-carbamoylbut-3-enyl hydrogen sulfate
CID 87919864
methanamine;propyl hydrogen sulfate
CID 174898654
2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414
3,3-dimethylbutyl hydrogen sulfate
CID 22662185
butyl hydrogen sulfate;phosphane
CID 173112718
2-methylsulfanylethyl hydrogen sulfate
CID 59815369
ethyl hydrogen sulfate
CID 6004
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21045107
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197

Frequently Asked Questions

What is the IUPAC name of 3-methyliminobutyl hydrogen sulfate?
The IUPAC name of 3-methyliminobutyl hydrogen sulfate (CID 90248993) is 3-methyliminobutyl hydrogen sulfate.
What is the SMILES notation for 3-methyliminobutyl hydrogen sulfate?
The canonical SMILES for 3-methyliminobutyl hydrogen sulfate is C/N=C(\C)CCOS(=O)(=O)O.
What is the InChIKey of 3-methyliminobutyl hydrogen sulfate?
The InChIKey is DZGWCINHULJWDG-AATRIKPKSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-5(6-2)3-4-10-11(7,8)9/h3-4H2,1-2H3,(H,7,8,9)/b6-5+.
What are the key properties of 3-methyliminobutyl hydrogen sulfate?
3-methyliminobutyl hydrogen sulfate has a molecular weight of 181.21 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyliminobutyl hydrogen sulfate is sourced from PubChem (CID 90248993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).