[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate

C22H31NO8S2 — CID 139914173

IUPAC[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(C(c2ccccc2)c2ccc(OC)cc2)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C20H26NO4S.C2H6O4S/c1-4-21(14-19(15-21)25-26(3,22)23)20(16-8-6-5-7-9-16)17-10-12-18(24-2)13-11-17;1-2-6-7(3,4)5/h5-13,19-20H,4,14-15H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyWQOIQAOPHAYAMI-UHFFFAOYSA-M
MW501.62 g/mol
LogP2.46
Rot. Bonds9

About [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate

[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate (PubChem CID 139914173) has the molecular formula C22H31NO8S2 and a molecular weight of 501.62 g/mol. Its IUPAC name is [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate.

Molecular Properties

Compound Name[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
PubChem CID139914173
Molecular FormulaC22H31NO8S2
Molecular Weight501.62 g/mol
Exact Mass501.15
IUPAC Name[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(C(c2ccccc2)c2ccc(OC)cc2)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C20H26NO4S.C2H6O4S/c1-4-21(14-19(15-21)25-26(3,22)23)20(16-8-6-5-7-9-16)17-10-12-18(24-2)13-11-17;1-2-6-7(3,4)5/h5-13,19-20H,4,14-15H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyWQOIQAOPHAYAMI-UHFFFAOYSA-M
XLogP2.46
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate
CID 139914202
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914191
[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate
CID 139914155
[1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate
CID 139914165
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
1-(4-methoxyphenyl)-N-[(2-methylcyclopropyl)methyl]-1-phenylmethanamine
CID 115970933
2-(4-methoxyphenyl)sulfonyl-2-phenylethanamine
CID 16642172
2-ethoxy-N-[(4-methoxyphenyl)-phenylmethyl]ethanamine
CID 43403754
N-(2,2-diphenylethyl)-4-methoxybenzenesulfonamide
CID 25041291
N-[(S)-(4-methoxyphenyl)-phenylmethyl]naphthalene-2-sulfonamide
CID 1259617
1-fluoro-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 132919259

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate?
The IUPAC name of [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate (CID 139914173) is [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate.
What is the SMILES notation for [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate?
The canonical SMILES for [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate is CCOS(=O)(=O)[O-].CC[N+]1(C(c2ccccc2)c2ccc(OC)cc2)CC(OS(C)(=O)=O)C1.
What is the InChIKey of [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate?
The InChIKey is WQOIQAOPHAYAMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26NO4S.C2H6O4S/c1-4-21(14-19(15-21)25-26(3,22)23)20(16-8-6-5-7-9-16)17-10-12-18(24-2)13-11-17;1-2-6-7(3,4)5/h5-13,19-20H,4,14-15H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate?
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate has a molecular weight of 501.62 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate is sourced from PubChem (CID 139914173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).