2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol

C20H35N3O4+2 — CID 58140532

IUPAC2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol
SMILESCCCC1C=C[N+](CCOCCOCCOCCn2cc[n+](CCO)c2)=C1
InChIInChI=1S/C20H35N3O4/c1-2-3-20-4-5-21(18-20)9-12-25-14-16-27-17-15-26-13-10-23-7-6-22(19-23)8-11-24/h4-7,18-20,24H,2-3,8-17H2,1H3/q+2
InChIKeyBCLFXXDXYQLIBJ-UHFFFAOYSA-N
MW381.52 g/mol
LogP0.84
Rot. Bonds16

About 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol

2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol (PubChem CID 58140532) has the molecular formula C20H35N3O4+2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol
PubChem CID58140532
Molecular FormulaC20H35N3O4+2
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Name2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol
SMILESCCCC1C=C[N+](CCOCCOCCOCCn2cc[n+](CCO)c2)=C1
InChIInChI=1S/C20H35N3O4/c1-2-3-20-4-5-21(18-20)9-12-25-14-16-27-17-15-26-13-10-23-7-6-22(19-23)8-11-24/h4-7,18-20,24H,2-3,8-17H2,1H3/q+2
InChIKeyBCLFXXDXYQLIBJ-UHFFFAOYSA-N
XLogP0.84
TPSA59.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol (CID 58140532) is 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol is CCCC1C=C[N+](CCOCCOCCOCCn2cc[n+](CCO)c2)=C1.
What is the InChIKey of 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol?
The InChIKey is BCLFXXDXYQLIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-2-3-20-4-5-21(18-20)9-12-25-14-16-27-17-15-26-13-10-23-7-6-22(19-23)8-11-24/h4-7,18-20,24H,2-3,8-17H2,1H3/q+2.
What are the key properties of 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol?
2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol has a molecular weight of 381.52 g/mol, XLogP of 0.84, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-(3-propyl-3H-pyrrol-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 58140532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).