decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium

C20H44N2O4S — CID 89051576

IUPACdecane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium
SMILESC=C(C)C(N)=O.CCCCCCCCCCS(=O)(=O)[O-].CCC[N+](C)(C)C
InChIInChI=1S/C10H22O3S.C6H16N.C4H7NO/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;1-5-6-7(2,3)4;1-3(2)4(5)6/h2-10H2,1H3,(H,11,12,13);5-6H2,1-4H3;1H2,2H3,(H2,5,6)/q;+1;/p-1
InChIKeyONHXAPYDMVVMJT-UHFFFAOYSA-M
MW408.65 g/mol
LogP3.82
Rot. Bonds12

About decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium

decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium (PubChem CID 89051576) has the molecular formula C20H44N2O4S and a molecular weight of 408.65 g/mol. Its IUPAC name is decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium.

Molecular Properties

Compound Namedecane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium
PubChem CID89051576
Molecular FormulaC20H44N2O4S
Molecular Weight408.65 g/mol
Exact Mass408.30
IUPAC Namedecane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium
SMILESC=C(C)C(N)=O.CCCCCCCCCCS(=O)(=O)[O-].CCC[N+](C)(C)C
InChIInChI=1S/C10H22O3S.C6H16N.C4H7NO/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;1-5-6-7(2,3)4;1-3(2)4(5)6/h2-10H2,1H3,(H,11,12,13);5-6H2,1-4H3;1H2,2H3,(H2,5,6)/q;+1;/p-1
InChIKeyONHXAPYDMVVMJT-UHFFFAOYSA-M
XLogP3.82
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate
CID 19069947
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
2-methylprop-2-enamide;trimethyl(propyl)azanium;hydroxide
CID 23175266
2-methylprop-2-enamide;trimethyl(propyl)azanium;bromide
CID 172726865
dodecane;bis(2-methylprop-2-enamide)
CID 87149534
silver pentadecane-1-sulfonate
CID 102573896
CID 21277428
CID 21277428
cesium hexane-1-sulfonate
CID 141317548
lithium hexane-1-sulfonate
CID 87141758
silver decane-1-sulfonate
CID 18615614
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
strontium bis(octane-1-sulfonate)
CID 139842217

Frequently Asked Questions

What is the IUPAC name of decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium?
The IUPAC name of decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium (CID 89051576) is decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium.
What is the SMILES notation for decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium?
The canonical SMILES for decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium is C=C(C)C(N)=O.CCCCCCCCCCS(=O)(=O)[O-].CCC[N+](C)(C)C.
What is the InChIKey of decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium?
The InChIKey is ONHXAPYDMVVMJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O3S.C6H16N.C4H7NO/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;1-5-6-7(2,3)4;1-3(2)4(5)6/h2-10H2,1H3,(H,11,12,13);5-6H2,1-4H3;1H2,2H3,(H2,5,6)/q;+1;/p-1.
What are the key properties of decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium?
decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium has a molecular weight of 408.65 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium is sourced from PubChem (CID 89051576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).