sodium;2-(methylamino)acetate;sulfo dodecanoate

C15H30NNaO7S — CID 175707904

IUPACsodium;2-(methylamino)acetate;sulfo dodecanoate
SMILESCCCCCCCCCCCC(=O)OS(=O)(=O)O.CNCC(=O)[O-].[Na+]
InChIInChI=1S/C12H24O5S.C3H7NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16;1-4-2-3(5)6;/h2-11H2,1H3,(H,14,15,16);4H,2H2,1H3,(H,5,6);/q;;+1/p-1
InChIKeyMDESPAOUCYDGGB-UHFFFAOYSA-M
MW391.46 g/mol
LogP-1.79
Rot. Bonds13

About sodium;2-(methylamino)acetate;sulfo dodecanoate

sodium;2-(methylamino)acetate;sulfo dodecanoate (PubChem CID 175707904) has the molecular formula C15H30NNaO7S and a molecular weight of 391.46 g/mol. Its IUPAC name is sodium;2-(methylamino)acetate;sulfo dodecanoate.

Molecular Properties

Compound Namesodium;2-(methylamino)acetate;sulfo dodecanoate
PubChem CID175707904
Molecular FormulaC15H30NNaO7S
Molecular Weight391.46 g/mol
Exact Mass391.16
IUPAC Namesodium;2-(methylamino)acetate;sulfo dodecanoate
SMILESCCCCCCCCCCCC(=O)OS(=O)(=O)O.CNCC(=O)[O-].[Na+]
InChIInChI=1S/C12H24O5S.C3H7NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16;1-4-2-3(5)6;/h2-11H2,1H3,(H,14,15,16);4H,2H2,1H3,(H,5,6);/q;;+1/p-1
InChIKeyMDESPAOUCYDGGB-UHFFFAOYSA-M
XLogP-1.79
TPSA132.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

calcium;hydride;sulfo octadecanoate
CID 173018133
dodecanoic acid;4-oxo-4-sulfooxybutanoic acid
CID 159609759
sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate
CID 88653422
disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate
CID 173122737
[2-(methylamino)acetyl] octadecanoate
CID 57485427
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
sodium hexadec-9-enoyl sulfate
CID 173151539
disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid
CID 158787847
1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate
CID 175365208
azane;[2-(methylamino)acetyl] tetradecanoate
CID 87240252
CID 175839968
CID 175839968
lithium;sodium;bis(octadecanoate)
CID 159275770

Frequently Asked Questions

What is the IUPAC name of sodium;2-(methylamino)acetate;sulfo dodecanoate?
The IUPAC name of sodium;2-(methylamino)acetate;sulfo dodecanoate (CID 175707904) is sodium;2-(methylamino)acetate;sulfo dodecanoate.
What is the SMILES notation for sodium;2-(methylamino)acetate;sulfo dodecanoate?
The canonical SMILES for sodium;2-(methylamino)acetate;sulfo dodecanoate is CCCCCCCCCCCC(=O)OS(=O)(=O)O.CNCC(=O)[O-].[Na+].
What is the InChIKey of sodium;2-(methylamino)acetate;sulfo dodecanoate?
The InChIKey is MDESPAOUCYDGGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O5S.C3H7NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16;1-4-2-3(5)6;/h2-11H2,1H3,(H,14,15,16);4H,2H2,1H3,(H,5,6);/q;;+1/p-1.
What are the key properties of sodium;2-(methylamino)acetate;sulfo dodecanoate?
sodium;2-(methylamino)acetate;sulfo dodecanoate has a molecular weight of 391.46 g/mol, XLogP of -1.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(methylamino)acetate;sulfo dodecanoate is sourced from PubChem (CID 175707904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).