dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate

C20H23NO5S — CID 24796055

IUPACdimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate
SMILESCC(OC1Cc2ccccc2C1=O)=[N+](C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H16NO2.C7H8O3S/c1-9(14(2)3)16-12-8-10-6-4-5-7-11(10)13(12)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,12H,8H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCTXQRBRSMXTARQ-UHFFFAOYSA-M
MW389.47 g/mol
LogP2.40
Rot. Bonds2

About dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate

dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate (PubChem CID 24796055) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate
PubChem CID24796055
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namedimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate
SMILESCC(OC1Cc2ccccc2C1=O)=[N+](C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H16NO2.C7H8O3S/c1-9(14(2)3)16-12-8-10-6-4-5-7-11(10)13(12)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,12H,8H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCTXQRBRSMXTARQ-UHFFFAOYSA-M
XLogP2.40
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
(2S)-2-methyl-2,3-dihydroinden-1-one
CID 6994407
3,7,11,14,18,22-hexazoniabicyclo[22.4.0]octacosa-1(28),24,26-triene;hexakis(4-methylbenzenesulfonate)
CID 10606501
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one
CID 156787077

Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate?
The IUPAC name of dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate (CID 24796055) is dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate?
The canonical SMILES for dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate is CC(OC1Cc2ccccc2C1=O)=[N+](C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate?
The InChIKey is CTXQRBRSMXTARQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NO2.C7H8O3S/c1-9(14(2)3)16-12-8-10-6-4-5-7-11(10)13(12)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,12H,8H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate?
dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate has a molecular weight of 389.47 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-[(3-oxo-1,2-dihydroinden-2-yl)oxy]ethylidene]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 24796055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).