3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol

C8H17N2O+ — CID 20748338

IUPAC3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol
SMILESCC1=NCC[N+]1(C)CCCO
InChIInChI=1S/C8H17N2O/c1-8-9-4-6-10(8,2)5-3-7-11/h11H,3-7H2,1-2H3/q+1
InChIKeyHSFKNGZWBJWPLE-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.25
Rot. Bonds3

About 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol

3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol (PubChem CID 20748338) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol
PubChem CID20748338
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol
SMILESCC1=NCC[N+]1(C)CCCO
InChIInChI=1S/C8H17N2O/c1-8-9-4-6-10(8,2)5-3-7-11/h11H,3-7H2,1-2H3/q+1
InChIKeyHSFKNGZWBJWPLE-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 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol?
The IUPAC name of 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol (CID 20748338) is 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol.
What is the SMILES notation for 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol?
The canonical SMILES for 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol is CC1=NCC[N+]1(C)CCCO.
What is the InChIKey of 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol?
The InChIKey is HSFKNGZWBJWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O/c1-8-9-4-6-10(8,2)5-3-7-11/h11H,3-7H2,1-2H3/q+1.
What are the key properties of 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol?
3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol 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 3-(1,2-dimethyl-4,5-dihydroimidazol-1-ium-1-yl)propan-1-ol is sourced from PubChem (CID 20748338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).