bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate

C20H46N4O6S — CID 19069947

IUPACbis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate
SMILESC=C(C)C(N)=O.C=C(C)C(N)=O.CCC[N+](C)(C)C.CCC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H16N.2C4H7NO.H2O4S/c2*1-5-6-7(2,3)4;2*1-3(2)4(5)6;1-5(2,3)4/h2*5-6H2,1-4H3;2*1H2,2H3,(H2,5,6);(H2,1,2,3,4)/q2*+1;;;/p-2
InChIKeyGQSWCZBGODRZPD-UHFFFAOYSA-L
MW470.68 g/mol
LogP0.96
Rot. Bonds6

About bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate

bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate (PubChem CID 19069947) has the molecular formula C20H46N4O6S and a molecular weight of 470.68 g/mol. Its IUPAC name is bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate.

Molecular Properties

Compound Namebis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate
PubChem CID19069947
Molecular FormulaC20H46N4O6S
Molecular Weight470.68 g/mol
Exact Mass470.31
IUPAC Namebis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate
SMILESC=C(C)C(N)=O.C=C(C)C(N)=O.CCC[N+](C)(C)C.CCC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H16N.2C4H7NO.H2O4S/c2*1-5-6-7(2,3)4;2*1-3(2)4(5)6;1-5(2,3)4/h2*5-6H2,1-4H3;2*1H2,2H3,(H2,5,6);(H2,1,2,3,4)/q2*+1;;;/p-2
InChIKeyGQSWCZBGODRZPD-UHFFFAOYSA-L
XLogP0.96
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enamide;trimethyl(propyl)azanium;hydroxide
CID 23175266
2-methylprop-2-enamide;trimethyl(propyl)azanium;bromide
CID 172726865
decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium
CID 89051576
ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate
CID 175420693
CID 90333752
CID 90333752
2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride
CID 161415798
2-methylprop-2-enamide;propane-1-sulfonic acid
CID 22719384
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
dodecane;bis(2-methylprop-2-enamide)
CID 87149534
trifluoromethanesulfonamide;trimethyl(propyl)azanium
CID 87657306
hydrogen sulfate;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 118388929
prop-2-enoate;bis(trimethyl(propyl)azanium);chloride
CID 161434994

Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate?
The IUPAC name of bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate (CID 19069947) is bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate.
What is the SMILES notation for bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate?
The canonical SMILES for bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate is C=C(C)C(N)=O.C=C(C)C(N)=O.CCC[N+](C)(C)C.CCC[N+](C)(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate?
The InChIKey is GQSWCZBGODRZPD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H16N.2C4H7NO.H2O4S/c2*1-5-6-7(2,3)4;2*1-3(2)4(5)6;1-5(2,3)4/h2*5-6H2,1-4H3;2*1H2,2H3,(H2,5,6);(H2,1,2,3,4)/q2*+1;;;/p-2.
What are the key properties of bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate?
bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate has a molecular weight of 470.68 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate is sourced from PubChem (CID 19069947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).