4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile

C20H30N6O2+2 — CID 102138076

About 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile

4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile (PubChem CID 102138076) has the molecular formula C20H30N6O2+2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile
• PubChem CID: 102138076
• Molecular Formula: C20H30N6O2+2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24
• IUPAC Name: 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile
• SMILES: N#CCCC[n+]1ccn(CCOCCOCCn2cc[n+](CCCC#N)c2)c1
• InChI: InChI=1S/C20H30N6O2/c21-5-1-3-7-23-9-11-25(19-23)13-15-27-17-18-28-16-14-26-12-10-24(20-26)8-4-2-6-22/h9-12,19-20H,1-4,7-8,13-18H2/q+2
• InChIKey: GYFGDFWNUKVDAJ-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 83.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile?

The IUPAC name of 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile (CID 102138076) is 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile.

What is the SMILES notation for 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile?

The canonical SMILES for 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile is N#CCCC[n+]1ccn(CCOCCOCCn2cc[n+](CCCC#N)c2)c1.

What is the InChIKey of 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile?

The InChIKey is GYFGDFWNUKVDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c21-5-1-3-7-23-9-11-25(19-23)13-15-27-17-18-28-16-14-26-12-10-24(20-26)8-4-2-6-22/h9-12,19-20H,1-4,7-8,13-18H2/q+2.

What are the key properties of 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile?

4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile has a molecular weight of 386.50 g/mol, XLogP of 1.21, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile is sourced from PubChem (CID 102138076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).