2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol

C17H29N3O+2 — CID 58140526

IUPAC2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol
SMILESCCCC1C=C[N+](CCCCC[n+]2ccn(CCO)c2)=C1
InChIInChI=1S/C17H29N3O/c1-2-6-17-7-10-18(15-17)8-4-3-5-9-19-11-12-20(16-19)13-14-21/h7,10-12,15-17,21H,2-6,8-9,13-14H2,1H3/q+2
InChIKeyBBPFDYYLKIALEK-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.97
Rot. Bonds10

About 2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol

2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol (PubChem CID 58140526) has the molecular formula C17H29N3O+2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol
PubChem CID58140526
Molecular FormulaC17H29N3O+2
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol
SMILESCCCC1C=C[N+](CCCCC[n+]2ccn(CCO)c2)=C1
InChIInChI=1S/C17H29N3O/c1-2-6-17-7-10-18(15-17)8-4-3-5-9-19-11-12-20(16-19)13-14-21/h7,10-12,15-17,21H,2-6,8-9,13-14H2,1H3/q+2
InChIKeyBBPFDYYLKIALEK-UHFFFAOYSA-N
XLogP1.97
TPSA32.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol?
The IUPAC name of 2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol (CID 58140526) is 2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol is CCCC1C=C[N+](CCCCC[n+]2ccn(CCO)c2)=C1.
What is the InChIKey of 2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol?
The InChIKey is BBPFDYYLKIALEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-2-6-17-7-10-18(15-17)8-4-3-5-9-19-11-12-20(16-19)13-14-21/h7,10-12,15-17,21H,2-6,8-9,13-14H2,1H3/q+2.
What are the key properties of 2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol?
2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol has a molecular weight of 291.44 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(3-propyl-3H-pyrrol-1-ium-1-yl)pentyl]imidazol-3-ium-1-yl]ethanol is sourced from PubChem (CID 58140526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).