bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate

C24H48N2O8S — CID 174448437

IUPACbis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate
SMILESC=C(C)C(=O)OC(CC)[N+](C)(CC)CC.C=C(C)C(=O)OC(CC)[N+](C)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H24NO2.H2O4S/c2*1-7-11(13(6,8-2)9-3)15-12(14)10(4)5;1-5(2,3)4/h2*11H,4,7-9H2,1-3,5-6H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyCSKZKQAGEKCIAK-UHFFFAOYSA-L
MW524.72 g/mol
LogP3.32
Rot. Bonds12

About bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate

bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate (PubChem CID 174448437) has the molecular formula C24H48N2O8S and a molecular weight of 524.72 g/mol. Its IUPAC name is bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate.

Molecular Properties

Compound Namebis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate
PubChem CID174448437
Molecular FormulaC24H48N2O8S
Molecular Weight524.72 g/mol
Exact Mass524.31
IUPAC Namebis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate
SMILESC=C(C)C(=O)OC(CC)[N+](C)(CC)CC.C=C(C)C(=O)OC(CC)[N+](C)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H24NO2.H2O4S/c2*1-7-11(13(6,8-2)9-3)15-12(14)10(4)5;1-5(2,3)4/h2*11H,4,7-9H2,1-3,5-6H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyCSKZKQAGEKCIAK-UHFFFAOYSA-L
XLogP3.32
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87570281
bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate
CID 156858936
1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate
CID 126696953
[3-hydroxy-1-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium
CID 23178940
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140549168
ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 161228448
ethane;ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140517255
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
dilithium;2-(2-methylprop-2-enoyloxy)butanedioate
CID 122611626
methanesulfonic acid;trimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 174446040

Frequently Asked Questions

What is the IUPAC name of bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate?
The IUPAC name of bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate (CID 174448437) is bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate.
What is the SMILES notation for bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate?
The canonical SMILES for bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate is C=C(C)C(=O)OC(CC)[N+](C)(CC)CC.C=C(C)C(=O)OC(CC)[N+](C)(CC)CC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate?
The InChIKey is CSKZKQAGEKCIAK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H24NO2.H2O4S/c2*1-7-11(13(6,8-2)9-3)15-12(14)10(4)5;1-5(2,3)4/h2*11H,4,7-9H2,1-3,5-6H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate?
bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate has a molecular weight of 524.72 g/mol, XLogP of 3.32, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate is sourced from PubChem (CID 174448437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).