1-hexadecyl-1-methylpyrrolidin-1-ium bromide

C21H44BrN — CID 10548440

IUPAC1-hexadecyl-1-methylpyrrolidin-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C21H44N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(2)20-17-18-21-22;/h3-21H2,1-2H3;1H/q+1;/p-1
InChIKeyLODLQHCKODXTAJ-UHFFFAOYSA-M
MW390.49 g/mol
LogP3.71
Rot. Bonds15

About 1-hexadecyl-1-methylpyrrolidin-1-ium bromide

1-hexadecyl-1-methylpyrrolidin-1-ium bromide (PubChem CID 10548440) has the molecular formula C21H44BrN and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-hexadecyl-1-methylpyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1-hexadecyl-1-methylpyrrolidin-1-ium bromide
PubChem CID10548440
Molecular FormulaC21H44BrN
Molecular Weight390.49 g/mol
Exact Mass389.27
IUPAC Name1-hexadecyl-1-methylpyrrolidin-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C21H44N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(2)20-17-18-21-22;/h3-21H2,1-2H3;1H/q+1;/p-1
InChIKeyLODLQHCKODXTAJ-UHFFFAOYSA-M
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hexadecyl-1-methylpyrrolidin-1-ium bromide?
The IUPAC name of 1-hexadecyl-1-methylpyrrolidin-1-ium bromide (CID 10548440) is 1-hexadecyl-1-methylpyrrolidin-1-ium bromide.
What is the SMILES notation for 1-hexadecyl-1-methylpyrrolidin-1-ium bromide?
The canonical SMILES for 1-hexadecyl-1-methylpyrrolidin-1-ium bromide is CCCCCCCCCCCCCCCC[N+]1(C)CCCC1.[Br-].
What is the InChIKey of 1-hexadecyl-1-methylpyrrolidin-1-ium bromide?
The InChIKey is LODLQHCKODXTAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(2)20-17-18-21-22;/h3-21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecyl-1-methylpyrrolidin-1-ium bromide?
1-hexadecyl-1-methylpyrrolidin-1-ium bromide has a molecular weight of 390.49 g/mol, XLogP of 3.71, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1-methylpyrrolidin-1-ium bromide is sourced from PubChem (CID 10548440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).