1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium

C22H46N2+2 — CID 3048261

IUPAC1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium
SMILESC[N+]1(CCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1
InChIInChI=1S/C22H46N2/c1-23(19-13-14-20-23)17-11-9-7-5-3-4-6-8-10-12-18-24(2)21-15-16-22-24/h3-22H2,1-2H3/q+2
InChIKeyNKXQMWYFXAHFAC-UHFFFAOYSA-N
MW338.62 g/mol
LogP5.37
Rot. Bonds13

About 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium

1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium (PubChem CID 3048261) has the molecular formula C22H46N2+2 and a molecular weight of 338.62 g/mol. Its IUPAC name is 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium
PubChem CID3048261
Molecular FormulaC22H46N2+2
Molecular Weight338.62 g/mol
Exact Mass338.37
IUPAC Name1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium
SMILESC[N+]1(CCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1
InChIInChI=1S/C22H46N2/c1-23(19-13-14-20-23)17-11-9-7-5-3-4-6-8-10-12-18-24(2)21-15-16-22-24/h3-22H2,1-2H3/q+2
InChIKeyNKXQMWYFXAHFAC-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 55.37
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-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium (CID 3048261) is 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium is C[N+]1(CCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1.
What is the InChIKey of 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium?
The InChIKey is NKXQMWYFXAHFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2/c1-23(19-13-14-20-23)17-11-9-7-5-3-4-6-8-10-12-18-24(2)21-15-16-22-24/h3-22H2,1-2H3/q+2.
What are the key properties of 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium?
1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium has a molecular weight of 338.62 g/mol, XLogP of 5.37, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium is sourced from PubChem (CID 3048261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).