4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid

C8H18N2O5S — CID 90238398

IUPAC4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid
SMILESCN1C=CN(CCCCO)C1.O=S(=O)(O)O
InChIInChI=1S/C8H16N2O.H2O4S/c1-9-5-6-10(8-9)4-2-3-7-11;1-5(2,3)4/h5-6,11H,2-4,7-8H2,1H3;(H2,1,2,3,4)
InChIKeyJEVRAWWELBYLBR-UHFFFAOYSA-N
MW254.31 g/mol
LogP-0.22
Rot. Bonds4

About 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid

4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid (PubChem CID 90238398) has the molecular formula C8H18N2O5S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid.

Molecular Properties

Compound Name4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid
PubChem CID90238398
Molecular FormulaC8H18N2O5S
Molecular Weight254.31 g/mol
Exact Mass254.09
IUPAC Name4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid
SMILESCN1C=CN(CCCCO)C1.O=S(=O)(O)O
InChIInChI=1S/C8H16N2O.H2O4S/c1-9-5-6-10(8-9)4-2-3-7-11;1-5(2,3)4/h5-6,11H,2-4,7-8H2,1H3;(H2,1,2,3,4)
InChIKeyJEVRAWWELBYLBR-UHFFFAOYSA-N
XLogP-0.22
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid?
The IUPAC name of 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid (CID 90238398) is 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid.
What is the SMILES notation for 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid?
The canonical SMILES for 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid is CN1C=CN(CCCCO)C1.O=S(=O)(O)O.
What is the InChIKey of 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid?
The InChIKey is JEVRAWWELBYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.H2O4S/c1-9-5-6-10(8-9)4-2-3-7-11;1-5(2,3)4/h5-6,11H,2-4,7-8H2,1H3;(H2,1,2,3,4).
What are the key properties of 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid?
4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid has a molecular weight of 254.31 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2H-imidazol-1-yl)butan-1-ol;sulfuric acid is sourced from PubChem (CID 90238398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).