bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate

C16H32N2O6S — CID 87154318

IUPACbis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate
SMILESC=CC(=O)C(C)[N+](C)(C)C.C=CC(=O)C(C)[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H16NO.H2O4S/c2*1-6-8(10)7(2)9(3,4)5;1-5(2,3)4/h2*6-7H,1H2,2-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyTWLURTBHNYTBMM-UHFFFAOYSA-L
MW380.51 g/mol
LogP0.33
Rot. Bonds6

About bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate

bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate (PubChem CID 87154318) has the molecular formula C16H32N2O6S and a molecular weight of 380.51 g/mol. Its IUPAC name is bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate.

Molecular Properties

Compound Namebis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate
PubChem CID87154318
Molecular FormulaC16H32N2O6S
Molecular Weight380.51 g/mol
Exact Mass380.20
IUPAC Namebis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate
SMILESC=CC(=O)C(C)[N+](C)(C)C.C=CC(=O)C(C)[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H16NO.H2O4S/c2*1-6-8(10)7(2)9(3,4)5;1-5(2,3)4/h2*6-7H,1H2,2-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyTWLURTBHNYTBMM-UHFFFAOYSA-L
XLogP0.33
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.33
H-Bond Donors ≤ 50
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'}

Analyze bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl(3-oxopent-4-en-2-yl)azanium chloride
CID 19359069
bis(tetramethylphosphanium);sulfate
CID 87132356
prop-2-enoate sulfate
CID 18971000
3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride
CID 141169667
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274
5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
2-methyl-3-oxopent-4-enal
CID 123435726
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
CID 172833896
disodium;prop-1-ene;sulfate
CID 172734907
4-methylhex-1-en-3-one
CID 15724302
methane;tetrakis(prop-2-enoate);tetrakis(tetramethylazanium)
CID 158693664
ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate
CID 141255584

Frequently Asked Questions

What is the IUPAC name of bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate?
The IUPAC name of bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate (CID 87154318) is bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate.
What is the SMILES notation for bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate?
The canonical SMILES for bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate is C=CC(=O)C(C)[N+](C)(C)C.C=CC(=O)C(C)[N+](C)(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate?
The InChIKey is TWLURTBHNYTBMM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H16NO.H2O4S/c2*1-6-8(10)7(2)9(3,4)5;1-5(2,3)4/h2*6-7H,1H2,2-5H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate?
bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate has a molecular weight of 380.51 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate is sourced from PubChem (CID 87154318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).