3-(hexylamino)propyl methyl sulfate

C10H23NO4S — CID 174477497

IUPAC3-(hexylamino)propyl methyl sulfate
SMILESCCCCCCNCCCOS(=O)(=O)OC
InChIInChI=1S/C10H23NO4S/c1-3-4-5-6-8-11-9-7-10-15-16(12,13)14-2/h11H,3-10H2,1-2H3
InChIKeyWHAPTHOVJSQJJR-UHFFFAOYSA-N
MW253.36 g/mol
LogP1.45
Rot. Bonds11

About 3-(hexylamino)propyl methyl sulfate

3-(hexylamino)propyl methyl sulfate (PubChem CID 174477497) has the molecular formula C10H23NO4S and a molecular weight of 253.36 g/mol. Its IUPAC name is 3-(hexylamino)propyl methyl sulfate.

Molecular Properties

Compound Name3-(hexylamino)propyl methyl sulfate
PubChem CID174477497
Molecular FormulaC10H23NO4S
Molecular Weight253.36 g/mol
Exact Mass253.13
IUPAC Name3-(hexylamino)propyl methyl sulfate
SMILESCCCCCCNCCCOS(=O)(=O)OC
InChIInChI=1S/C10H23NO4S/c1-3-4-5-6-8-11-9-7-10-15-16(12,13)14-2/h11H,3-10H2,1-2H3
InChIKeyWHAPTHOVJSQJJR-UHFFFAOYSA-N
XLogP1.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hexylamino)propyl methyl sulfate?
The IUPAC name of 3-(hexylamino)propyl methyl sulfate (CID 174477497) is 3-(hexylamino)propyl methyl sulfate.
What is the SMILES notation for 3-(hexylamino)propyl methyl sulfate?
The canonical SMILES for 3-(hexylamino)propyl methyl sulfate is CCCCCCNCCCOS(=O)(=O)OC.
What is the InChIKey of 3-(hexylamino)propyl methyl sulfate?
The InChIKey is WHAPTHOVJSQJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO4S/c1-3-4-5-6-8-11-9-7-10-15-16(12,13)14-2/h11H,3-10H2,1-2H3.
What are the key properties of 3-(hexylamino)propyl methyl sulfate?
3-(hexylamino)propyl methyl sulfate has a molecular weight of 253.36 g/mol, XLogP of 1.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylamino)propyl methyl sulfate is sourced from PubChem (CID 174477497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).