[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate

C26H30NO4S+ — CID 139914191

IUPAC[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
SMILESCC[N+]1(C(c2ccccc2)c2ccc(OC)cc2)CC(OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H30NO4S/c1-4-27(18-24(19-27)31-32(28,29)25-16-10-20(2)11-17-25)26(21-8-6-5-7-9-21)22-12-14-23(30-3)15-13-22/h5-17,24,26H,4,18-19H2,1-3H3/q+1
InChIKeyVTEMWBJCYUGKJJ-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.72
Rot. Bonds8

About [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate

[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate (PubChem CID 139914191) has the molecular formula C26H30NO4S+ and a molecular weight of 452.60 g/mol. Its IUPAC name is [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
PubChem CID139914191
Molecular FormulaC26H30NO4S+
Molecular Weight452.60 g/mol
Exact Mass452.19
IUPAC Name[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
SMILESCC[N+]1(C(c2ccccc2)c2ccc(OC)cc2)CC(OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H30NO4S/c1-4-27(18-24(19-27)31-32(28,29)25-16-10-20(2)11-17-25)26(21-8-6-5-7-9-21)22-12-14-23(30-3)15-13-22/h5-17,24,26H,4,18-19H2,1-3H3/q+1
InChIKeyVTEMWBJCYUGKJJ-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914169
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
CID 139914173
[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914164
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate
CID 139914202
[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 58282566
[1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
CID 139914196
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
CID 102227669
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968440

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate (CID 139914191) is [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate is CC[N+]1(C(c2ccccc2)c2ccc(OC)cc2)CC(OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
The InChIKey is VTEMWBJCYUGKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO4S/c1-4-27(18-24(19-27)31-32(28,29)25-16-10-20(2)11-17-25)26(21-8-6-5-7-9-21)22-12-14-23(30-3)15-13-22/h5-17,24,26H,4,18-19H2,1-3H3/q+1.
What are the key properties of [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate has a molecular weight of 452.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139914191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).