1-(5-bromopentyl)-1-methylpyrrolidin-1-ium

C10H21BrN+ — CID 58445073

IUPAC1-(5-bromopentyl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CCCCCBr)CCCC1
InChIInChI=1S/C10H21BrN/c1-12(9-5-6-10-12)8-4-2-3-7-11/h2-10H2,1H3/q+1
InChIKeyJCZSFNAAIAXKEY-UHFFFAOYSA-N
MW235.19 g/mol
LogP2.79
Rot. Bonds5

About 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium

1-(5-bromopentyl)-1-methylpyrrolidin-1-ium (PubChem CID 58445073) has the molecular formula C10H21BrN+ and a molecular weight of 235.19 g/mol. Its IUPAC name is 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(5-bromopentyl)-1-methylpyrrolidin-1-ium
PubChem CID58445073
Molecular FormulaC10H21BrN+
Molecular Weight235.19 g/mol
Exact Mass234.09
IUPAC Name1-(5-bromopentyl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CCCCCBr)CCCC1
InChIInChI=1S/C10H21BrN/c1-12(9-5-6-10-12)8-4-2-3-7-11/h2-10H2,1H3/q+1
InChIKeyJCZSFNAAIAXKEY-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium (CID 58445073) is 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium is C[N+]1(CCCCCBr)CCCC1.
What is the InChIKey of 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium?
The InChIKey is JCZSFNAAIAXKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrN/c1-12(9-5-6-10-12)8-4-2-3-7-11/h2-10H2,1H3/q+1.
What are the key properties of 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium?
1-(5-bromopentyl)-1-methylpyrrolidin-1-ium has a molecular weight of 235.19 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentyl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 58445073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).