3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol

C19H27N5O2+2 — CID 11420981

About 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol

3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol (PubChem CID 11420981) has the molecular formula C19H27N5O2+2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol
• PubChem CID: 11420981
• Molecular Formula: C19H27N5O2+2
• Molecular Weight: 357.46 g/mol
• Exact Mass: 357.22
• IUPAC Name: 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol
• SMILES: OCCCn1cc[n+](Cc2cccc(C[n+]3ccn(CCCO)c3)n2)c1
• InChI: InChI=1S/C19H27N5O2/c25-12-2-6-21-8-10-23(16-21)14-18-4-1-5-19(20-18)15-24-11-9-22(17-24)7-3-13-26/h1,4-5,8-11,16-17,25-26H,2-3,6-7,12-15H2/q+2
• InChIKey: KMKRMLUIIFTVEF-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 70.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.46
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol?

The IUPAC name of 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol (CID 11420981) is 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol.

What is the SMILES notation for 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol?

The canonical SMILES for 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol is OCCCn1cc[n+](Cc2cccc(C[n+]3ccn(CCCO)c3)n2)c1.

What is the InChIKey of 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol?

The InChIKey is KMKRMLUIIFTVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c25-12-2-6-21-8-10-23(16-21)14-18-4-1-5-19(20-18)15-24-11-9-22(17-24)7-3-13-26/h1,4-5,8-11,16-17,25-26H,2-3,6-7,12-15H2/q+2.

What are the key properties of 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol?

3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol has a molecular weight of 357.46 g/mol, XLogP of 0.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol is sourced from PubChem (CID 11420981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).