1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide

C26H54Br2N2 — CID 10650383

IUPAC1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide
SMILESC[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1.[Br-].[Br-]
InChIInChI=1S/C26H54N2.2BrH/c1-27(23-17-18-24-27)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-28(2)25-19-20-26-28;;/h3-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyREEOVGYMIOKMOS-UHFFFAOYSA-L
MW554.54 g/mol
LogP0.94
Rot. Bonds17

About 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide

1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide (PubChem CID 10650383) has the molecular formula C26H54Br2N2 and a molecular weight of 554.54 g/mol. Its IUPAC name is 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide.

Molecular Properties

Compound Name1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide
PubChem CID10650383
Molecular FormulaC26H54Br2N2
Molecular Weight554.54 g/mol
Exact Mass552.27
IUPAC Name1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide
SMILESC[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1.[Br-].[Br-]
InChIInChI=1S/C26H54N2.2BrH/c1-27(23-17-18-24-27)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-28(2)25-19-20-26-28;;/h3-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyREEOVGYMIOKMOS-UHFFFAOYSA-L
XLogP0.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 50.94
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-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide?
The IUPAC name of 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide (CID 10650383) is 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide.
What is the SMILES notation for 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide?
The canonical SMILES for 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide is C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1.[Br-].[Br-].
What is the InChIKey of 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide?
The InChIKey is REEOVGYMIOKMOS-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H54N2.2BrH/c1-27(23-17-18-24-27)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-28(2)25-19-20-26-28;;/h3-26H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide?
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide has a molecular weight of 554.54 g/mol, XLogP of 0.94, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium dibromide is sourced from PubChem (CID 10650383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).