sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate

C9H20NNaO4S — CID 59929545

IUPACsodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate
SMILESCCCN(C)CCOCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H21NO4S.Na/c1-3-5-10(2)6-8-14-7-4-9-15(11,12)13;/h3-9H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyBYFLRELLFJEGPU-UHFFFAOYSA-M
MW261.32 g/mol
LogP-2.72
Rot. Bonds9

About sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate

sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate (PubChem CID 59929545) has the molecular formula C9H20NNaO4S and a molecular weight of 261.32 g/mol. Its IUPAC name is sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate
PubChem CID59929545
Molecular FormulaC9H20NNaO4S
Molecular Weight261.32 g/mol
Exact Mass261.10
IUPAC Namesodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate
SMILESCCCN(C)CCOCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H21NO4S.Na/c1-3-5-10(2)6-8-14-7-4-9-15(11,12)13;/h3-9H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyBYFLRELLFJEGPU-UHFFFAOYSA-M
XLogP-2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Morpholinepropanesulfonic acid, sodium salt (1:1)
CID 3859613
3-(N-morpholino)propanesulfonate
CID 3830057
Sodium morpholinopropane-sulfonate
CID 89971009
2-Ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate
CID 139947474
3-[Dimethyl(2-propanoyloxyethyl)azaniumyl]propane-1-sulfonate
CID 139213503
3-[Bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate
CID 170847075
4-Methyl-4-(3-sulfopropyl)morpholin-4-ium
CID 421399
N-Methyl-N-(3-sulfopropyl)morpholinium, Inner Salt
CID 4114056
Sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate
CID 20612926
4-[2-(Dimethylamino)ethoxy]butane-1-sulfonic acid
CID 20612927
Sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
CID 20751067
4-Morpholin-4-ylbutane-1-sulfonate
CID 21972545

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate?
The IUPAC name of sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate (CID 59929545) is sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate?
The canonical SMILES for sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate is CCCN(C)CCOCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate?
The InChIKey is BYFLRELLFJEGPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO4S.Na/c1-3-5-10(2)6-8-14-7-4-9-15(11,12)13;/h3-9H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate?
sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate has a molecular weight of 261.32 g/mol, XLogP of -2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate is sourced from PubChem (CID 59929545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).