benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium

C20H27NO3S — CID 174873458

IUPACbenzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium
SMILESC=CCC[N+](C)(C)CCc1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C14H22N.C6H6O3S/c1-4-5-12-15(2,3)13-11-14-9-7-6-8-10-14;7-10(8,9)6-4-2-1-3-5-6/h4,6-10H,1,5,11-13H2,2-3H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyCHHWGRAAMAVQBD-UHFFFAOYSA-M
MW361.51 g/mol
LogP3.47
Rot. Bonds7

About benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium

benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium (PubChem CID 174873458) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Namebenzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium
PubChem CID174873458
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Namebenzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium
SMILESC=CCC[N+](C)(C)CCc1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C14H22N.C6H6O3S/c1-4-5-12-15(2,3)13-11-14-9-7-6-8-10-14;7-10(8,9)6-4-2-1-3-5-6/h4,6-10H,1,5,11-13H2,2-3H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyCHHWGRAAMAVQBD-UHFFFAOYSA-M
XLogP3.47
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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;but-3-enyl-dimethyl-(2-phenylethyl)azanium?
The IUPAC name of benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium (CID 174873458) is benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium.
What is the SMILES notation for benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium?
The canonical SMILES for benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium is C=CCC[N+](C)(C)CCc1ccccc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium?
The InChIKey is CHHWGRAAMAVQBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N.C6H6O3S/c1-4-5-12-15(2,3)13-11-14-9-7-6-8-10-14;7-10(8,9)6-4-2-1-3-5-6/h4,6-10H,1,5,11-13H2,2-3H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium?
benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium has a molecular weight of 361.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;but-3-enyl-dimethyl-(2-phenylethyl)azanium is sourced from PubChem (CID 174873458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).