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

C26H54N2+2 — CID 10650384

IUPAC1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
SMILESC[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1
InChIInChI=1S/C26H54N2/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/q+2
InChIKeyLDNONSUMLZKBND-UHFFFAOYSA-N
MW394.73 g/mol
LogP6.93
Rot. Bonds17

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

1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium (PubChem CID 10650384) has the molecular formula C26H54N2+2 and a molecular weight of 394.73 g/mol. Its IUPAC name is 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
PubChem CID10650384
Molecular FormulaC26H54N2+2
Molecular Weight394.73 g/mol
Exact Mass394.43
IUPAC Name1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
SMILESC[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1
InChIInChI=1S/C26H54N2/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/q+2
InChIKeyLDNONSUMLZKBND-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 56.93
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?
The IUPAC name of 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium (CID 10650384) is 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium is C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1.
What is the InChIKey of 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium?
The InChIKey is LDNONSUMLZKBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2/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/q+2.
What are the key properties of 1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium?
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium has a molecular weight of 394.73 g/mol, XLogP of 6.93, 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 is sourced from PubChem (CID 10650384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).