[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate

C26H30NO5S+ — CID 139914169

IUPAC[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(c2ccc(OC)cc2)[N+]2(C)CC(OS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C26H30NO5S/c1-19-5-15-25(16-6-19)33(28,29)32-24-17-27(2,18-24)26(20-7-11-22(30-3)12-8-20)21-9-13-23(31-4)14-10-21/h5-16,24,26H,17-18H2,1-4H3/q+1
InChIKeyHNJUUQNUWBCHCV-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.34
Rot. Bonds8

About [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate

[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate (PubChem CID 139914169) has the molecular formula C26H30NO5S+ and a molecular weight of 468.60 g/mol. Its IUPAC name is [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
PubChem CID139914169
Molecular FormulaC26H30NO5S+
Molecular Weight468.60 g/mol
Exact Mass468.18
IUPAC Name[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(c2ccc(OC)cc2)[N+]2(C)CC(OS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C26H30NO5S/c1-19-5-15-25(16-6-19)33(28,29)32-24-17-27(2,18-24)26(20-7-11-22(30-3)12-8-20)21-9-13-23(31-4)14-10-21/h5-16,24,26H,17-18H2,1-4H3/q+1
InChIKeyHNJUUQNUWBCHCV-UHFFFAOYSA-N
XLogP4.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914191
[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914164
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591
[(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate
CID 145271692
[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
CID 54481886
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
CID 151994611
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine
CID 15525977

Frequently Asked Questions

What is the IUPAC name of [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate (CID 139914169) is [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate is COc1ccc(C(c2ccc(OC)cc2)[N+]2(C)CC(OS(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
The InChIKey is HNJUUQNUWBCHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO5S/c1-19-5-15-25(16-6-19)33(28,29)32-24-17-27(2,18-24)26(20-7-11-22(30-3)12-8-20)21-9-13-23(31-4)14-10-21/h5-16,24,26H,17-18H2,1-4H3/q+1.
What are the key properties of [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate?
[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate has a molecular weight of 468.60 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139914169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).