3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate

C13H25N3O5S — CID 155542730

IUPAC3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCC1(C)NC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])C1=O
InChIInChI=1S/C13H25N3O5S/c1-13(2)11(17)15(12(18)14-13)7-5-8-16(3,4)9-6-10-22(19,20)21/h5-10H2,1-4H3,(H-,14,18,19,20,21)
InChIKeyBXDRZNVNYZPHAM-UHFFFAOYSA-N
MW335.43 g/mol
LogP-0.28
Rot. Bonds8

About 3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate

3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 155542730) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID155542730
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Name3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCC1(C)NC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])C1=O
InChIInChI=1S/C13H25N3O5S/c1-13(2)11(17)15(12(18)14-13)7-5-8-16(3,4)9-6-10-22(19,20)21/h5-10H2,1-4H3,(H-,14,18,19,20,21)
InChIKeyBXDRZNVNYZPHAM-UHFFFAOYSA-N
XLogP-0.28
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate (CID 155542730) is 3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate is CC1(C)NC(=O)N(CCC[N+](C)(C)CCCS(=O)(=O)[O-])C1=O.
What is the InChIKey of 3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is BXDRZNVNYZPHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5S/c1-13(2)11(17)15(12(18)14-13)7-5-8-16(3,4)9-6-10-22(19,20)21/h5-10H2,1-4H3,(H-,14,18,19,20,21).
What are the key properties of 3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate?
3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 335.43 g/mol, XLogP of -0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 155542730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).