[3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate

C25H37NO7S2 — CID 10530184

IUPAC[3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
SMILESCCOCC(COc1ccc(NC(=O)CC[S+](C)C)cc1)OCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H29NO4S.C7H8O3S/c1-5-21-13-17(22-6-2)14-23-16-9-7-15(8-10-16)19-18(20)11-12-24(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,17H,5-6,11-14H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyNRLZOTACRQXSQF-UHFFFAOYSA-N
MW527.71 g/mol
LogP3.61
Rot. Bonds13

About [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate

[3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate (PubChem CID 10530184) has the molecular formula C25H37NO7S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
PubChem CID10530184
Molecular FormulaC25H37NO7S2
Molecular Weight527.71 g/mol
Exact Mass527.20
IUPAC Name[3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
SMILESCCOCC(COc1ccc(NC(=O)CC[S+](C)C)cc1)OCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H29NO4S.C7H8O3S/c1-5-21-13-17(22-6-2)14-23-16-9-7-15(8-10-16)19-18(20)11-12-24(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,17H,5-6,11-14H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyNRLZOTACRQXSQF-UHFFFAOYSA-N
XLogP3.61
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium
CID 100916341
[3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
CID 10815218
[3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate
CID 86740531
4-(4-methylphenoxy)-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 9219673
[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium
CID 101121358
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide
CID 21173979
N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide
CID 5189380
N-(4-methylphenyl)-2-[4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 126212360
3-[4-(4-propan-2-yloxybutanoylamino)phenoxy]propyl 4-methylbenzenesulfonate
CID 139895594
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007
3-(4-tert-butylphenoxy)-N-(4-methylphenyl)propanamide
CID 18266665

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate?
The IUPAC name of [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate (CID 10530184) is [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate?
The canonical SMILES for [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate is CCOCC(COc1ccc(NC(=O)CC[S+](C)C)cc1)OCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate?
The InChIKey is NRLZOTACRQXSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S.C7H8O3S/c1-5-21-13-17(22-6-2)14-23-16-9-7-15(8-10-16)19-18(20)11-12-24(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,17H,5-6,11-14H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate?
[3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate has a molecular weight of 527.71 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 10530184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).