sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide

C18H38NNaO4S — CID 87258662

IUPACsodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CCS(=O)(=O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C4H7NO.C2H6O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;1-3(2)4(5)6;1-2-6(3,4)5;/h1,3-12H2,2H3;1H2,2H3,(H2,5,6);2H2,1H3,(H,3,4,5);/q-1;;;+1
InChIKeyBBOUCEFJPBHOFO-UHFFFAOYSA-N
MW387.56 g/mol
LogP1.69
Rot. Bonds11

About sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide

sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide (PubChem CID 87258662) has the molecular formula C18H38NNaO4S and a molecular weight of 387.56 g/mol. Its IUPAC name is sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide.

Molecular Properties

Compound Namesodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide
PubChem CID87258662
Molecular FormulaC18H38NNaO4S
Molecular Weight387.56 g/mol
Exact Mass387.24
IUPAC Namesodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CCS(=O)(=O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C4H7NO.C2H6O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;1-3(2)4(5)6;1-2-6(3,4)5;/h1,3-12H2,2H3;1H2,2H3,(H2,5,6);2H2,1H3,(H,3,4,5);/q-1;;;+1
InChIKeyBBOUCEFJPBHOFO-UHFFFAOYSA-N
XLogP1.69
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dodecane;bis(2-methylprop-2-enamide)
CID 87149534
sodium;dodecane;ethene;sulfuric acid
CID 158930988
sodium;dodecane;propane-1-sulfonic acid
CID 175857379
sodium;sulfurothioic O-acid;tetradecane
CID 174431751
potassium;hexadecane;sulfuric acid
CID 159048192
2-methylprop-2-enamide;propane-1-sulfonic acid
CID 22719384
sodium;dodecane;2-hydroxyethanesulfonic acid
CID 174297331
2-methylprop-2-enoic acid;octacosane
CID 158715869
lithium tridecane
CID 11321439
sodium tritriacontane
CID 150964196
lithium heptadecane
CID 12950399
2-aminoundecanoic acid;2-methylprop-2-enamide
CID 157268001

Frequently Asked Questions

What is the IUPAC name of sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide?
The IUPAC name of sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide (CID 87258662) is sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide.
What is the SMILES notation for sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide?
The canonical SMILES for sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide is C=C(C)C(N)=O.CCS(=O)(=O)O.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide?
The InChIKey is BBOUCEFJPBHOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25.C4H7NO.C2H6O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;1-3(2)4(5)6;1-2-6(3,4)5;/h1,3-12H2,2H3;1H2,2H3,(H2,5,6);2H2,1H3,(H,3,4,5);/q-1;;;+1.
What are the key properties of sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide?
sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide has a molecular weight of 387.56 g/mol, XLogP of 1.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane;ethanesulfonic acid;2-methylprop-2-enamide is sourced from PubChem (CID 87258662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).