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

IUPAC4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile
SMILESN#CCCC[n+]1ccn(CCOCCOCCn2cc[n+](CCCC#N)c2)c1
InChIInChI=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
InChIKeyGYFGDFWNUKVDAJ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.21
Rot. Bonds15

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 Name4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile
PubChem CID102138076
Molecular FormulaC20H30N6O2+2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile
SMILESN#CCCC[n+]1ccn(CCOCCOCCn2cc[n+](CCCC#N)c2)c1
InChIInChI=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
InChIKeyGYFGDFWNUKVDAJ-UHFFFAOYSA-N
XLogP1.21
TPSA83.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).