benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium

C25H37NO3S — CID 161180099

IUPACbenzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium
SMILESC=C(C[N+](C)(C)CCCCCCCC)c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C19H32N.C6H6O3S/c1-5-6-7-8-9-13-16-20(3,4)17-18(2)19-14-11-10-12-15-19;7-10(8,9)6-4-2-1-3-5-6/h10-12,14-15H,2,5-9,13,16-17H2,1,3-4H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyUSIIZANJBFARLJ-UHFFFAOYSA-M
MW431.64 g/mol
LogP5.73
Rot. Bonds11

About benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium

benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium (PubChem CID 161180099) has the molecular formula C25H37NO3S and a molecular weight of 431.64 g/mol. Its IUPAC name is benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Namebenzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium
PubChem CID161180099
Molecular FormulaC25H37NO3S
Molecular Weight431.64 g/mol
Exact Mass431.25
IUPAC Namebenzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium
SMILESC=C(C[N+](C)(C)CCCCCCCC)c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C19H32N.C6H6O3S/c1-5-6-7-8-9-13-16-20(3,4)17-18(2)19-14-11-10-12-15-19;7-10(8,9)6-4-2-1-3-5-6/h10-12,14-15H,2,5-9,13,16-17H2,1,3-4H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyUSIIZANJBFARLJ-UHFFFAOYSA-M
XLogP5.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 55.73
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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Related Compounds

benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
sodium;benzenesulfonate;dodecane
CID 23720024
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide
CID 161058634
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947
2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium
CID 20792573
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652
tributyl(2-phenylprop-2-enyl)azanium
CID 20792578
3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
CID 139954440
benzenesulfonic acid;methyl(trioctyl)azanium
CID 87092563

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium?
The IUPAC name of benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium (CID 161180099) is benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium.
What is the SMILES notation for benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium?
The canonical SMILES for benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium is C=C(C[N+](C)(C)CCCCCCCC)c1ccccc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium?
The InChIKey is USIIZANJBFARLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32N.C6H6O3S/c1-5-6-7-8-9-13-16-20(3,4)17-18(2)19-14-11-10-12-15-19;7-10(8,9)6-4-2-1-3-5-6/h10-12,14-15H,2,5-9,13,16-17H2,1,3-4H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium?
benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium has a molecular weight of 431.64 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium is sourced from PubChem (CID 161180099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).