diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium

C16H32NO5S+ — CID 91595397

IUPACdiethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium
SMILESC=C(C)C(=O)OCCOCC[N+](CC)(CC)CCCS(C)(=O)=O
InChIInChI=1S/C16H32NO5S/c1-6-17(7-2,9-8-14-23(5,19)20)10-11-21-12-13-22-16(18)15(3)4/h3,6-14H2,1-2,4-5H3/q+1
InChIKeyXKOCICDFRUICEC-UHFFFAOYSA-N
MW350.50 g/mol
LogP1.41
Rot. Bonds13

About diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium

diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium (PubChem CID 91595397) has the molecular formula C16H32NO5S+ and a molecular weight of 350.50 g/mol. Its IUPAC name is diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium.

Molecular Properties

Compound Namediethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium
PubChem CID91595397
Molecular FormulaC16H32NO5S+
Molecular Weight350.50 g/mol
Exact Mass350.20
IUPAC Namediethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium
SMILESC=C(C)C(=O)OCCOCC[N+](CC)(CC)CCCS(C)(=O)=O
InChIInChI=1S/C16H32NO5S/c1-6-17(7-2,9-8-14-23(5,19)20)10-11-21-12-13-22-16(18)15(3)4/h3,6-14H2,1-2,4-5H3/q+1
InChIKeyXKOCICDFRUICEC-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 23189778
triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium
CID 87833257
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium?
The IUPAC name of diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium (CID 91595397) is diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium.
What is the SMILES notation for diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium?
The canonical SMILES for diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium is C=C(C)C(=O)OCCOCC[N+](CC)(CC)CCCS(C)(=O)=O.
What is the InChIKey of diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium?
The InChIKey is XKOCICDFRUICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32NO5S/c1-6-17(7-2,9-8-14-23(5,19)20)10-11-21-12-13-22-16(18)15(3)4/h3,6-14H2,1-2,4-5H3/q+1.
What are the key properties of diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium?
diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium has a molecular weight of 350.50 g/mol, XLogP of 1.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-methylsulfonylpropyl)azanium is sourced from PubChem (CID 91595397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).