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

C8H18BrN2O5S- — CID 53351073

IUPACN-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide
SMILESCN(CC(O)C[NH+]1CCOCC1)S(=O)(=O)[O-].[Br-]
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/p-1
InChIKeyYMJWFBIJRIGXRX-UHFFFAOYSA-M
MW334.21 g/mol
LogP-6.34
Rot. Bonds5

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

N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide (PubChem CID 53351073) has the molecular formula C8H18BrN2O5S- and a molecular weight of 334.21 g/mol. Its IUPAC name is N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide.

Molecular Properties

Compound NameN-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide
PubChem CID53351073
Molecular FormulaC8H18BrN2O5S-
Molecular Weight334.21 g/mol
Exact Mass333.01
IUPAC NameN-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide
SMILESCN(CC(O)C[NH+]1CCOCC1)S(=O)(=O)[O-].[Br-]
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/p-1
InChIKeyYMJWFBIJRIGXRX-UHFFFAOYSA-M
XLogP-6.34
TPSA94.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 5-6.34
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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Related Compounds

Sodium [2-hydroxy-3-(4-morpholinyl)propyl]methylsulfamate
CID 23669603
1-(Methylamino)-3-(morpholin-4-yl)propan-2-ol
CID 4001215
1-Amino-3-(2-methylmorpholin-4-yl)propan-2-ol
CID 16788372
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate;hydrobromide
CID 16682536
2,6-dimethyl-N-(3-propan-2-yloxypropyl)morpholine-4-sulfonamide
CID 47018741
4-(2-hydroxyethyl)-2-(N-methylamino-methyl)morpholine
CID 79006886
(2-Hydroxy-3-morpholin-4-ylpropyl)-methylsulfamic acid
CID 3123588
2,6-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)morpholine-4-sulfonamide
CID 103833981
N-(3,3-difluoro-2-hydroxypropyl)-2,6-dimethylmorpholine-4-sulfonamide
CID 113318771
N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-methylsulfamate
CID 3123587
Potassium (2-hydroxy-3-piperazin-1-ylpropyl)-methylsulfamic acid
CID 126467939
Potassium ethyl-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamic acid
CID 126468089

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide?
The IUPAC name of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide (CID 53351073) is N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide.
What is the SMILES notation for N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide?
The canonical SMILES for N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide is CN(CC(O)C[NH+]1CCOCC1)S(=O)(=O)[O-].[Br-].
What is the InChIKey of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide?
The InChIKey is YMJWFBIJRIGXRX-UHFFFAOYSA-M. 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/p-1.
What are the key properties of N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide?
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-methylsulfamate bromide has a molecular weight of 334.21 g/mol, XLogP of -6.34, 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 bromide is sourced from PubChem (CID 53351073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).