3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate

C13H23NO4S — CID 58718159

IUPAC3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate
SMILESCC(C)c1cc(C(C)C)n(CCCOS(=O)(=O)O)c1
InChIInChI=1S/C13H23NO4S/c1-10(2)12-8-13(11(3)4)14(9-12)6-5-7-18-19(15,16)17/h8-11H,5-7H2,1-4H3,(H,15,16,17)
InChIKeySIVYAABBGHJFMO-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.94
Rot. Bonds7

About 3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate

3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate (PubChem CID 58718159) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate.

Molecular Properties

Compound Name3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate
PubChem CID58718159
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate
SMILESCC(C)c1cc(C(C)C)n(CCCOS(=O)(=O)O)c1
InChIInChI=1S/C13H23NO4S/c1-10(2)12-8-13(11(3)4)14(9-12)6-5-7-18-19(15,16)17/h8-11H,5-7H2,1-4H3,(H,15,16,17)
InChIKeySIVYAABBGHJFMO-UHFFFAOYSA-N
XLogP2.94
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate?
The IUPAC name of 3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate (CID 58718159) is 3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate.
What is the SMILES notation for 3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate?
The canonical SMILES for 3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate is CC(C)c1cc(C(C)C)n(CCCOS(=O)(=O)O)c1.
What is the InChIKey of 3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate?
The InChIKey is SIVYAABBGHJFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-10(2)12-8-13(11(3)4)14(9-12)6-5-7-18-19(15,16)17/h8-11H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate?
3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate has a molecular weight of 289.40 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate is sourced from PubChem (CID 58718159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).