sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate

C22H44NNaO7S — CID 101229807

IUPACsodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate
SMILESCCCCCCCCCCCC1(C)OCC(COCC(O)CN(C)CCS(=O)(=O)[O-])O1.[Na+]
InChIInChI=1S/C22H45NO7S.Na/c1-4-5-6-7-8-9-10-11-12-13-22(2)29-19-21(30-22)18-28-17-20(24)16-23(3)14-15-31(25,26)27;/h20-21,24H,4-19H2,1-3H3,(H,25,26,27);/q;+1/p-1
InChIKeyPDWFGJXKHOOJCR-UHFFFAOYSA-M
MW489.65 g/mol
LogP-0.10
Rot. Bonds19

About sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate

sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate (PubChem CID 101229807) has the molecular formula C22H44NNaO7S and a molecular weight of 489.65 g/mol. Its IUPAC name is sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate
PubChem CID101229807
Molecular FormulaC22H44NNaO7S
Molecular Weight489.65 g/mol
Exact Mass489.27
IUPAC Namesodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate
SMILESCCCCCCCCCCCC1(C)OCC(COCC(O)CN(C)CCS(=O)(=O)[O-])O1.[Na+]
InChIInChI=1S/C22H45NO7S.Na/c1-4-5-6-7-8-9-10-11-12-13-22(2)29-19-21(30-22)18-28-17-20(24)16-23(3)14-15-31(25,26)27;/h20-21,24H,4-19H2,1-3H3,(H,25,26,27);/q;+1/p-1
InChIKeyPDWFGJXKHOOJCR-UHFFFAOYSA-M
XLogP-0.10
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate?
The IUPAC name of sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate (CID 101229807) is sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate?
The canonical SMILES for sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate is CCCCCCCCCCCC1(C)OCC(COCC(O)CN(C)CCS(=O)(=O)[O-])O1.[Na+].
What is the InChIKey of sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate?
The InChIKey is PDWFGJXKHOOJCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H45NO7S.Na/c1-4-5-6-7-8-9-10-11-12-13-22(2)29-19-21(30-22)18-28-17-20(24)16-23(3)14-15-31(25,26)27;/h20-21,24H,4-19H2,1-3H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate?
sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate has a molecular weight of 489.65 g/mol, XLogP of -0.10, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-hydroxy-3-[(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methoxy]propyl]-methylamino]ethanesulfonate is sourced from PubChem (CID 101229807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).