1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol

C8H15N2O+ — CID 163730337

IUPAC1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)C1C=[N+]=CN1
InChIInChI=1S/C8H14N2O/c1-6(2)3-8(11)7-4-9-5-10-7/h4-8,11H,3H2,1-2H3/p+1
InChIKeyYZGREOLNXIORQS-UHFFFAOYSA-O
MW155.22 g/mol
LogP-0.47
Rot. Bonds3

About 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol

1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol (PubChem CID 163730337) has the molecular formula C8H15N2O+ and a molecular weight of 155.22 g/mol. Its IUPAC name is 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol
PubChem CID163730337
Molecular FormulaC8H15N2O+
Molecular Weight155.22 g/mol
Exact Mass155.12
IUPAC Name1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)C1C=[N+]=CN1
InChIInChI=1S/C8H14N2O/c1-6(2)3-8(11)7-4-9-5-10-7/h4-8,11H,3H2,1-2H3/p+1
InChIKeyYZGREOLNXIORQS-UHFFFAOYSA-O
XLogP-0.47
TPSA46.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol?
The IUPAC name of 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol (CID 163730337) is 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol?
The canonical SMILES for 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol is CC(C)CC(O)C1C=[N+]=CN1.
What is the InChIKey of 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol?
The InChIKey is YZGREOLNXIORQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O/c1-6(2)3-8(11)7-4-9-5-10-7/h4-8,11H,3H2,1-2H3/p+1.
What are the key properties of 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol?
1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol has a molecular weight of 155.22 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dihydroimidazol-3-ium-5-yl)-3-methylbutan-1-ol is sourced from PubChem (CID 163730337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).