sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid

C15H32NNaO4S — CID 159803760

IUPACsodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid
SMILESCCCCCCCCCCC[C-]=O.CNCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C12H23O.C3H9NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-4-2-3-8(5,6)7;/h2-11H2,1H3;4H,2-3H2,1H3,(H,5,6,7);/q-1;;+1
InChIKeyPJLGJOIVJCXTFT-UHFFFAOYSA-N
MW345.48 g/mol
LogP0.11
Rot. Bonds13

About sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid

sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid (PubChem CID 159803760) has the molecular formula C15H32NNaO4S and a molecular weight of 345.48 g/mol. Its IUPAC name is sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid.

Molecular Properties

Compound Namesodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid
PubChem CID159803760
Molecular FormulaC15H32NNaO4S
Molecular Weight345.48 g/mol
Exact Mass345.19
IUPAC Namesodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid
SMILESCCCCCCCCCCC[C-]=O.CNCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C12H23O.C3H9NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-4-2-3-8(5,6)7;/h2-11H2,1H3;4H,2-3H2,1H3,(H,5,6,7);/q-1;;+1
InChIKeyPJLGJOIVJCXTFT-UHFFFAOYSA-N
XLogP0.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hexadecane;octadecan-1-one;sulfuric acid
CID 160734038
disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid
CID 158787847
disodium;hydride;2-(methylamino)ethanesulfonic acid
CID 173271424
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
CID 87316940
CID 87316940
2-(decylamino)ethanesulfonic acid
CID 13089902
decan-1-one;rhenium
CID 88777859
2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid
CID 134518287
2-(icosan-8-ylamino)ethanesulfonic acid
CID 170315512
decane-1-sulfonic acid
CID 157391186
potassium;octadecan-1-one;hydroxide
CID 154614653
tridecan-1-one;zirconium(4+);trichloride
CID 159832602

Frequently Asked Questions

What is the IUPAC name of sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid?
The IUPAC name of sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid (CID 159803760) is sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid.
What is the SMILES notation for sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid?
The canonical SMILES for sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid is CCCCCCCCCCC[C-]=O.CNCCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid?
The InChIKey is PJLGJOIVJCXTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O.C3H9NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-4-2-3-8(5,6)7;/h2-11H2,1H3;4H,2-3H2,1H3,(H,5,6,7);/q-1;;+1.
What are the key properties of sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid?
sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid has a molecular weight of 345.48 g/mol, XLogP of 0.11, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecan-1-one;2-(methylamino)ethanesulfonic acid is sourced from PubChem (CID 159803760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).