4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate

C21H30N2O4S — CID 129241227

IUPAC4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate
SMILESCOc1ccc(N2CCC[N+](C)(C)CC2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H23N2O.C7H8O3S/c1-16(2)11-4-9-15(10-12-16)13-5-7-14(17-3)8-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJQUMLDMUISJHEF-UHFFFAOYSA-M
MW406.55 g/mol
LogP2.88
Rot. Bonds3

About 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate

4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate (PubChem CID 129241227) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate
PubChem CID129241227
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate
SMILESCOc1ccc(N2CCC[N+](C)(C)CC2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H23N2O.C7H8O3S/c1-16(2)11-4-9-15(10-12-16)13-5-7-14(17-3)8-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJQUMLDMUISJHEF-UHFFFAOYSA-M
XLogP2.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(4-methoxyphenyl)piperidine
CID 10130315
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride
CID 69429847
1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate
CID 153327207
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium
CID 59343298
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole
CID 18825490
1-(4-methoxyphenyl)-4-[[2-(4-methylphenyl)sulfonyl-3-pyridinyl]methyl]piperazine
CID 71700723
1-(4-methoxyphenyl)-4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl]piperazine
CID 3829632
2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene
CID 102311849

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate (CID 129241227) is 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate is COc1ccc(N2CCC[N+](C)(C)CC2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate?
The InChIKey is JQUMLDMUISJHEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23N2O.C7H8O3S/c1-16(2)11-4-9-15(10-12-16)13-5-7-14(17-3)8-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate?
4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate has a molecular weight of 406.55 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 129241227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).