(1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol

C8H17N2O+ — CID 173362249

IUPAC(1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol
SMILESCCC[N+]1(C)C=NC(CO)C1
InChIInChI=1S/C8H17N2O/c1-3-4-10(2)5-8(6-11)9-7-10/h7-8,11H,3-6H2,1-2H3/q+1
InChIKeyCTYPJFNZJZIFHM-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.25
Rot. Bonds3

About (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol

(1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol (PubChem CID 173362249) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol.

Molecular Properties

Compound Name(1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol
PubChem CID173362249
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name(1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol
SMILESCCC[N+]1(C)C=NC(CO)C1
InChIInChI=1S/C8H17N2O/c1-3-4-10(2)5-8(6-11)9-7-10/h7-8,11H,3-6H2,1-2H3/q+1
InChIKeyCTYPJFNZJZIFHM-UHFFFAOYSA-N
XLogP0.25
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol?
The IUPAC name of (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol (CID 173362249) is (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol.
What is the SMILES notation for (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol?
The canonical SMILES for (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol is CCC[N+]1(C)C=NC(CO)C1.
What is the InChIKey of (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol?
The InChIKey is CTYPJFNZJZIFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O/c1-3-4-10(2)5-8(6-11)9-7-10/h7-8,11H,3-6H2,1-2H3/q+1.
What are the key properties of (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol?
(1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol has a molecular weight of 157.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-propyl-4,5-dihydroimidazol-1-ium-4-yl)methanol is sourced from PubChem (CID 173362249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).