2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium

C22H43N2O10S2+ — CID 157176780

IUPAC2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCCS(=O)(=O)O.C=C(C)C(=O)OCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C12H23NO5S.C10H19NO5S/c1-11(2)12(14)18-9-8-13(3,4)7-5-6-10-19(15,16)17;1-9(2)10(12)16-7-5-11(3,4)6-8-17(13,14)15/h1,5-10H2,2-4H3;1,5-8H2,2-4H3/p+1
InChIKeyDVPMCLHBQGSFAH-UHFFFAOYSA-O
MW559.72 g/mol
LogP0.58
Rot. Bonds16

About 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium

2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium (PubChem CID 157176780) has the molecular formula C22H43N2O10S2+ and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium.

Molecular Properties

Compound Name2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
PubChem CID157176780
Molecular FormulaC22H43N2O10S2+
Molecular Weight559.72 g/mol
Exact Mass559.24
IUPAC Name2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCCS(=O)(=O)O.C=C(C)C(=O)OCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C12H23NO5S.C10H19NO5S/c1-11(2)12(14)18-9-8-13(3,4)7-5-6-10-19(15,16)17;1-9(2)10(12)16-7-5-11(3,4)6-8-17(13,14)15/h1,5-10H2,2-4H3;1,5-8H2,2-4H3/p+1
InChIKeyDVPMCLHBQGSFAH-UHFFFAOYSA-O
XLogP0.58
TPSA164.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.72
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 158248608
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium
CID 118351338
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate
CID 172718201

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium?
The IUPAC name of 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium (CID 157176780) is 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium.
What is the SMILES notation for 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium?
The canonical SMILES for 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium is C=C(C)C(=O)OCC[N+](C)(C)CCCCS(=O)(=O)O.C=C(C)C(=O)OCC[N+](C)(C)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium?
The InChIKey is DVPMCLHBQGSFAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NO5S.C10H19NO5S/c1-11(2)12(14)18-9-8-13(3,4)7-5-6-10-19(15,16)17;1-9(2)10(12)16-7-5-11(3,4)6-8-17(13,14)15/h1,5-10H2,2-4H3;1,5-8H2,2-4H3/p+1.
What are the key properties of 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium?
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium has a molecular weight of 559.72 g/mol, XLogP of 0.58, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium is sourced from PubChem (CID 157176780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).