butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate

C13H33NO5PS+ — CID 159691909

IUPACbutoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate
SMILESCCCCOS(=O)(=O)O.CCCCO[P+](C)(C)N(C)CC
InChIInChI=1S/C9H23NOP.C4H10O4S/c1-6-8-9-11-12(4,5)10(3)7-2;1-2-3-4-8-9(5,6)7/h6-9H2,1-5H3;2-4H2,1H3,(H,5,6,7)/q+1;
InChIKeyMWNHCCDUNGGDCW-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.47
Rot. Bonds10

About butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate

butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate (PubChem CID 159691909) has the molecular formula C13H33NO5PS+ and a molecular weight of 346.45 g/mol. Its IUPAC name is butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate.

Molecular Properties

Compound Namebutoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate
PubChem CID159691909
Molecular FormulaC13H33NO5PS+
Molecular Weight346.45 g/mol
Exact Mass346.18
IUPAC Namebutoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate
SMILESCCCCOS(=O)(=O)O.CCCCO[P+](C)(C)N(C)CC
InChIInChI=1S/C9H23NOP.C4H10O4S/c1-6-8-9-11-12(4,5)10(3)7-2;1-2-3-4-8-9(5,6)7/h6-9H2,1-5H3;2-4H2,1H3,(H,5,6,7)/q+1;
InChIKeyMWNHCCDUNGGDCW-UHFFFAOYSA-N
XLogP3.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate?
The IUPAC name of butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate (CID 159691909) is butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate.
What is the SMILES notation for butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate?
The canonical SMILES for butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate is CCCCOS(=O)(=O)O.CCCCO[P+](C)(C)N(C)CC.
What is the InChIKey of butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate?
The InChIKey is MWNHCCDUNGGDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23NOP.C4H10O4S/c1-6-8-9-11-12(4,5)10(3)7-2;1-2-3-4-8-9(5,6)7/h6-9H2,1-5H3;2-4H2,1H3,(H,5,6,7)/q+1;.
What are the key properties of butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate?
butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate has a molecular weight of 346.45 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate is sourced from PubChem (CID 159691909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).