3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid

C7H17N2O3S+ — CID 141286411

IUPAC3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid
SMILESCC(C)[N+]1(S(=O)(=O)O)CCN(C)C1
InChIInChI=1S/C7H16N2O3S/c1-7(2)9(13(10,11)12)5-4-8(3)6-9/h7H,4-6H2,1-3H3/p+1
InChIKeyPOGAKYUIQBJUDT-UHFFFAOYSA-O
MW209.29 g/mol
LogP-0.08
Rot. Bonds2

About 3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid

3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid (PubChem CID 141286411) has the molecular formula C7H17N2O3S+ and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid
PubChem CID141286411
Molecular FormulaC7H17N2O3S+
Molecular Weight209.29 g/mol
Exact Mass209.10
IUPAC Name3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid
SMILESCC(C)[N+]1(S(=O)(=O)O)CCN(C)C1
InChIInChI=1S/C7H16N2O3S/c1-7(2)9(13(10,11)12)5-4-8(3)6-9/h7H,4-6H2,1-3H3/p+1
InChIKeyPOGAKYUIQBJUDT-UHFFFAOYSA-O
XLogP-0.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid?
The IUPAC name of 3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid (CID 141286411) is 3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid.
What is the SMILES notation for 3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid?
The canonical SMILES for 3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid is CC(C)[N+]1(S(=O)(=O)O)CCN(C)C1.
What is the InChIKey of 3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid?
The InChIKey is POGAKYUIQBJUDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2O3S/c1-7(2)9(13(10,11)12)5-4-8(3)6-9/h7H,4-6H2,1-3H3/p+1.
What are the key properties of 3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid?
3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid has a molecular weight of 209.29 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-ylimidazolidin-1-ium-1-sulfonic acid is sourced from PubChem (CID 141286411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).