[3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate

C20H25NO6S2 — CID 10575068

IUPAC[3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
SMILESC[S+](C)CCC(=O)Nc1ccc(CC(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H17NO3S.C7H8O3S/c1-18(2)8-7-12(15)14-11-5-3-10(4-6-11)9-13(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,7-9H2,1-2H3,(H-,14,15,16,17);2-5H,1H3,(H,8,9,10)
InChIKeyXJNBUDPCUDRKJJ-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.42
Rot. Bonds7

About [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate

[3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate (PubChem CID 10575068) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
PubChem CID10575068
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Name[3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
SMILESC[S+](C)CCC(=O)Nc1ccc(CC(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H17NO3S.C7H8O3S/c1-18(2)8-7-12(15)14-11-5-3-10(4-6-11)9-13(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,7-9H2,1-2H3,(H-,14,15,16,17);2-5H,1H3,(H,8,9,10)
InChIKeyXJNBUDPCUDRKJJ-UHFFFAOYSA-N
XLogP2.42
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate?
The IUPAC name of [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate (CID 10575068) is [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate?
The canonical SMILES for [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate is C[S+](C)CCC(=O)Nc1ccc(CC(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate?
The InChIKey is XJNBUDPCUDRKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S.C7H8O3S/c1-18(2)8-7-12(15)14-11-5-3-10(4-6-11)9-13(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,7-9H2,1-2H3,(H-,14,15,16,17);2-5H,1H3,(H,8,9,10).
What are the key properties of [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate?
[3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate has a molecular weight of 439.56 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 10575068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).