benzenesulfonate;hexadecyl(trimethyl)azanium

C25H47NO3S — CID 86185992

IUPACbenzenesulfonate;hexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C19H42N.C6H6O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-10(8,9)6-4-2-1-3-5-6/h5-19H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyVBGHUEKZJOCYCD-UHFFFAOYSA-M
MW441.72 g/mol
LogP6.76
Rot. Bonds16

About benzenesulfonate;hexadecyl(trimethyl)azanium

benzenesulfonate;hexadecyl(trimethyl)azanium (PubChem CID 86185992) has the molecular formula C25H47NO3S and a molecular weight of 441.72 g/mol. Its IUPAC name is benzenesulfonate;hexadecyl(trimethyl)azanium.

Molecular Properties

Compound Namebenzenesulfonate;hexadecyl(trimethyl)azanium
PubChem CID86185992
Molecular FormulaC25H47NO3S
Molecular Weight441.72 g/mol
Exact Mass441.33
IUPAC Namebenzenesulfonate;hexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C19H42N.C6H6O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-10(8,9)6-4-2-1-3-5-6/h5-19H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyVBGHUEKZJOCYCD-UHFFFAOYSA-M
XLogP6.76
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.72
LogP ≤ 56.76
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 benzenesulfonate;hexadecyl(trimethyl)azanium?
The IUPAC name of benzenesulfonate;hexadecyl(trimethyl)azanium (CID 86185992) is benzenesulfonate;hexadecyl(trimethyl)azanium.
What is the SMILES notation for benzenesulfonate;hexadecyl(trimethyl)azanium?
The canonical SMILES for benzenesulfonate;hexadecyl(trimethyl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;hexadecyl(trimethyl)azanium?
The InChIKey is VBGHUEKZJOCYCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C6H6O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-10(8,9)6-4-2-1-3-5-6/h5-19H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;hexadecyl(trimethyl)azanium?
benzenesulfonate;hexadecyl(trimethyl)azanium has a molecular weight of 441.72 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;hexadecyl(trimethyl)azanium is sourced from PubChem (CID 86185992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).