1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole

C6H15N3O4S — CID 88712454

IUPAC1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole
SMILESC1=NCCN1.COS(=O)(=O)OC(C)N
InChIInChI=1S/C3H6N2.C3H9NO4S/c1-2-5-3-4-1;1-3(4)8-9(5,6)7-2/h3H,1-2H2,(H,4,5);3H,4H2,1-2H3
InChIKeyWBDLRSYZMXFJIH-UHFFFAOYSA-N
MW225.27 g/mol
LogP-1.18
Rot. Bonds3

About 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole

1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole (PubChem CID 88712454) has the molecular formula C6H15N3O4S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole
PubChem CID88712454
Molecular FormulaC6H15N3O4S
Molecular Weight225.27 g/mol
Exact Mass225.08
IUPAC Name1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole
SMILESC1=NCCN1.COS(=O)(=O)OC(C)N
InChIInChI=1S/C3H6N2.C3H9NO4S/c1-2-5-3-4-1;1-3(4)8-9(5,6)7-2/h3H,1-2H2,(H,4,5);3H,4H2,1-2H3
InChIKeyWBDLRSYZMXFJIH-UHFFFAOYSA-N
XLogP-1.18
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole?
The IUPAC name of 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole (CID 88712454) is 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole.
What is the SMILES notation for 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole?
The canonical SMILES for 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole is C1=NCCN1.COS(=O)(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole?
The InChIKey is WBDLRSYZMXFJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2.C3H9NO4S/c1-2-5-3-4-1;1-3(4)8-9(5,6)7-2/h3H,1-2H2,(H,4,5);3H,4H2,1-2H3.
What are the key properties of 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole?
1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole has a molecular weight of 225.27 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole is sourced from PubChem (CID 88712454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).