CAS
94159-68-9 Purity
96%
94159-68-9 Purity
96%
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2,2-Dimethyl-3-[(1-oxoallyl)oxy]propyl(3-sulfonatopropyl)ammonium
CAS
94159-72-5
Catalog Number
ACM94159725
Category
Other Products
Molecular Weight
279.353140 [g/mol]
Molecular Formula
C13H25NO5S
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Specification
Synonyms
EINECS 303-252-2, 2,2-Dimethyl-3-((1-oxoallyl)oxy)propyl(3-sulphonatopropyl)ammonium, 94159-72-5
IUPAC Name
3-[(2,2-dimethyl-3-prop-2-enoyloxypropyl)azaniumyl]propane-1-sulfonate
InChI Key
ZWHWRTBPFOKFAG-UHFFFAOYSA-N
Exact Mass
279.11400
H-Bond Acceptor
5
H-Bond Donor
1
What is the IUPAC name of the compound with PubChem CID 90477695?
The IUPAC name is 2,2-dimethyl-1-prop-2-enoyloxy-3-(propylazaniumyl)propane-1-sulfonate.
What is the molecular formula of the compound?
The molecular formula is C11H21NO5S.
What is the molecular weight of the compound?
The molecular weight is 279.36 g/mol.
What is the parent compound of CID 90477695?
The parent compound is CID 90477696, which is 2,2-Dimethyl-1-prop-2-enoyloxy-3-(propylamino)propane-1-sulfonic acid.
What is the InChI of the compound?
The InChI is InChI=1S/C11H21NO5S/c1-5-7-12-8-11(3,4)10(18(14,15)16)17-9(13)6-2/h6,10,12H,2,5,7-8H2,1,3-4H3,(H,14,15,16).
What is the InChIKey of the compound?
The InChIKey is CHTNFXFWGKTJAS-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is CCC[NH2+]CC(C)(C)C(OC(=O)C=C)S(=O)(=O)[O-].
How many hydrogen bond donor atoms does the compound have?
The compound has 1 hydrogen bond donor atom.
How many hydrogen bond acceptor atoms does the compound have?
The compound has 5 hydrogen bond acceptor atoms.
How many rotatable bonds does the compound have?
The compound has 8 rotatable bonds.
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94159-84-9 Purity
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