4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium

C11H22NO5S+ — CID 2780167

IUPAC4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CC#CCOCCO)CCCS(=O)(=O)O
InChIInChI=1S/C11H21NO5S/c1-12(2,7-5-11-18(14,15)16)6-3-4-9-17-10-8-13/h13H,5-11H2,1-2H3/p+1
InChIKeyCRXLPJIICVJRTC-UHFFFAOYSA-O
MW280.37 g/mol
LogP-0.65
Rot. Bonds8

About 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium

4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 2780167) has the molecular formula C11H22NO5S+ and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID2780167
Molecular FormulaC11H22NO5S+
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CC#CCOCCO)CCCS(=O)(=O)O
InChIInChI=1S/C11H21NO5S/c1-12(2,7-5-11-18(14,15)16)6-3-4-9-17-10-8-13/h13H,5-11H2,1-2H3/p+1
InChIKeyCRXLPJIICVJRTC-UHFFFAOYSA-O
XLogP-0.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide
CID 146629341
4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid
CID 88825749
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid
CID 71325119
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
3-dihydroxysilyloxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 123400119
dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 162702755
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
2-[2-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]but-2-ynoxy]ethoxy]ethoxy]ethanol
CID 12527705
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium (CID 2780167) is 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CC#CCOCCO)CCCS(=O)(=O)O.
What is the InChIKey of 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is CRXLPJIICVJRTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NO5S/c1-12(2,7-5-11-18(14,15)16)6-3-4-9-17-10-8-13/h13H,5-11H2,1-2H3/p+1.
What are the key properties of 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium?
4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 280.37 g/mol, XLogP of -0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 2780167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).