3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate

C16H28N2O7S2 — CID 162319829

IUPAC3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate
SMILESC[N+](CCO)(CCO)CCCN1CS1(=O)=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H21N2O4S.C7H8O3S/c1-11(5-7-12,6-8-13)4-2-3-10-9-16(10,14)15;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,2-9H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBRXPIHCEAKRKJF-UHFFFAOYSA-M
MW424.54 g/mol
LogP-0.69
Rot. Bonds9

About 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate

3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate (PubChem CID 162319829) has the molecular formula C16H28N2O7S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate
PubChem CID162319829
Molecular FormulaC16H28N2O7S2
Molecular Weight424.54 g/mol
Exact Mass424.13
IUPAC Name3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate
SMILESC[N+](CCO)(CCO)CCCN1CS1(=O)=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H21N2O4S.C7H8O3S/c1-11(5-7-12,6-8-13)4-2-3-10-9-16(10,14)15;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,2-9H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBRXPIHCEAKRKJF-UHFFFAOYSA-M
XLogP-0.69
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate?
The IUPAC name of 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate (CID 162319829) is 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate is C[N+](CCO)(CCO)CCCN1CS1(=O)=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate?
The InChIKey is BRXPIHCEAKRKJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21N2O4S.C7H8O3S/c1-11(5-7-12,6-8-13)4-2-3-10-9-16(10,14)15;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,2-9H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate?
3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate has a molecular weight of 424.54 g/mol, XLogP of -0.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 162319829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).