[1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol

C28H58N2O2+2 — CID 24741952

IUPAC[1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol
SMILESC[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2CO)CCCC1CO
InChIInChI=1S/C28H58N2O2/c1-29(23-17-19-27(29)25-31)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-30(2)24-18-20-28(30)26-32/h27-28,31-32H,3-26H2,1-2H3/q+2
InChIKeyMYAGCAOZYJKPQU-UHFFFAOYSA-N
MW454.78 g/mol
LogP5.65
Rot. Bonds19

About [1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol

[1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol (PubChem CID 24741952) has the molecular formula C28H58N2O2+2 and a molecular weight of 454.78 g/mol. Its IUPAC name is [1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol
PubChem CID24741952
Molecular FormulaC28H58N2O2+2
Molecular Weight454.78 g/mol
Exact Mass454.45
IUPAC Name[1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol
SMILESC[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2CO)CCCC1CO
InChIInChI=1S/C28H58N2O2/c1-29(23-17-19-27(29)25-31)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-30(2)24-18-20-28(30)26-32/h27-28,31-32H,3-26H2,1-2H3/q+2
InChIKeyMYAGCAOZYJKPQU-UHFFFAOYSA-N
XLogP5.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol?
The IUPAC name of [1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol (CID 24741952) is [1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol.
What is the SMILES notation for [1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol?
The canonical SMILES for [1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol is C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2CO)CCCC1CO.
What is the InChIKey of [1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol?
The InChIKey is MYAGCAOZYJKPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2O2/c1-29(23-17-19-27(29)25-31)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-30(2)24-18-20-28(30)26-32/h27-28,31-32H,3-26H2,1-2H3/q+2.
What are the key properties of [1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol?
[1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol has a molecular weight of 454.78 g/mol, XLogP of 5.65, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[16-[2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexadecyl]-1-methylpyrrolidin-1-ium-2-yl]methanol is sourced from PubChem (CID 24741952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).