N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide

C8H19BrN2O5S — CID 16682536

IUPACN-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide
SMILESBr.CN(CC(O)C[NH+]1CCOCC1)S(=O)(=O)[O-]
InChIInChI=1S/C8H18N2O5S.BrH/c1-9(16(12,13)14)6-8(11)7-10-2-4-15-5-3-10;/h8,11H,2-7H2,1H3,(H,12,13,14);1H
InChIKeyYMJWFBIJRIGXRX-UHFFFAOYSA-N
MW335.22 g/mol
LogP-2.77
Rot. Bonds5

About N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide

N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide (PubChem CID 16682536) has the molecular formula C8H19BrN2O5S and a molecular weight of 335.22 g/mol. Its IUPAC name is N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide.

Molecular Properties

Compound NameN-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide
PubChem CID16682536
Molecular FormulaC8H19BrN2O5S
Molecular Weight335.22 g/mol
Exact Mass334.02
IUPAC NameN-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide
SMILESBr.CN(CC(O)C[NH+]1CCOCC1)S(=O)(=O)[O-]
InChIInChI=1S/C8H18N2O5S.BrH/c1-9(16(12,13)14)6-8(11)7-10-2-4-15-5-3-10;/h8,11H,2-7H2,1H3,(H,12,13,14);1H
InChIKeyYMJWFBIJRIGXRX-UHFFFAOYSA-N
XLogP-2.77
TPSA94.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 5-2.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide?
The IUPAC name of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide (CID 16682536) is N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide.
What is the SMILES notation for N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide?
The canonical SMILES for N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide is Br.CN(CC(O)C[NH+]1CCOCC1)S(=O)(=O)[O-].
What is the InChIKey of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide?
The InChIKey is YMJWFBIJRIGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O5S.BrH/c1-9(16(12,13)14)6-8(11)7-10-2-4-15-5-3-10;/h8,11H,2-7H2,1H3,(H,12,13,14);1H.
What are the key properties of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide?
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide has a molecular weight of 335.22 g/mol, XLogP of -2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide is sourced from PubChem (CID 16682536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).