4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate

C14H23NO3S — CID 10541152

IUPAC4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCS(=O)(=O)[O-])CCc1ccccc1
InChIInChI=1S/C14H23NO3S/c1-15(2,11-6-7-13-19(16,17)18)12-10-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3
InChIKeyNSEOHNQZTWRFEE-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.63
Rot. Bonds8

About 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate

4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate (PubChem CID 10541152) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate
PubChem CID10541152
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCS(=O)(=O)[O-])CCc1ccccc1
InChIInChI=1S/C14H23NO3S/c1-15(2,11-6-7-13-19(16,17)18)12-10-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3
InChIKeyNSEOHNQZTWRFEE-UHFFFAOYSA-N
XLogP1.63
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate (CID 10541152) is 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate is C[N+](C)(CCCCS(=O)(=O)[O-])CCc1ccccc1.
What is the InChIKey of 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate?
The InChIKey is NSEOHNQZTWRFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-15(2,11-6-7-13-19(16,17)18)12-10-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3.
What are the key properties of 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate?
4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate has a molecular weight of 285.41 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 10541152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).