4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate

C23H26N2O6S — CID 15945583

IUPAC4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(OCc2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H19N2O3.C7H8O3S/c1-17(2)16(19)21-15-9-7-14(8-10-15)20-12-13-6-4-5-11-18(13)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-11H,12H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGCICDEPFLCKJJL-UHFFFAOYSA-M
MW458.54 g/mol
LogP3.05
Rot. Bonds5

About 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate

4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate (PubChem CID 15945583) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate
PubChem CID15945583
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(OCc2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H19N2O3.C7H8O3S/c1-17(2)16(19)21-15-9-7-14(8-10-15)20-12-13-6-4-5-11-18(13)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-11H,12H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGCICDEPFLCKJJL-UHFFFAOYSA-M
XLogP3.05
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate?
The IUPAC name of 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate (CID 15945583) is 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(OCc2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate?
The InChIKey is GCICDEPFLCKJJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O3.C7H8O3S/c1-17(2)16(19)21-15-9-7-14(8-10-15)20-12-13-6-4-5-11-18(13)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-11H,12H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate?
4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate has a molecular weight of 458.54 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 15945583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).