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

C22H46Br2N2 — CID 10815169

IUPAC1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide
SMILESC[N+]1(CCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1.[Br-].[Br-]
InChIInChI=1S/C22H46N2.2BrH/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;2*1H/q+2;;/p-2
InChIKeyQWTWJSCAWCPEKW-UHFFFAOYSA-L
MW498.43 g/mol
LogP-0.62
Rot. Bonds13

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

1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide (PubChem CID 10815169) has the molecular formula C22H46Br2N2 and a molecular weight of 498.43 g/mol. Its IUPAC name is 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide.

Molecular Properties

Compound Name1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide
PubChem CID10815169
Molecular FormulaC22H46Br2N2
Molecular Weight498.43 g/mol
Exact Mass496.20
IUPAC Name1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide
SMILESC[N+]1(CCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1.[Br-].[Br-]
InChIInChI=1S/C22H46N2.2BrH/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;2*1H/q+2;;/p-2
InChIKeyQWTWJSCAWCPEKW-UHFFFAOYSA-L
XLogP-0.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 5-0.62
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'}

Analyze 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide?
The IUPAC name of 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide (CID 10815169) is 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide.
What is the SMILES notation for 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide?
The canonical SMILES for 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide is C[N+]1(CCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1.[Br-].[Br-].
What is the InChIKey of 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide?
The InChIKey is QWTWJSCAWCPEKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H46N2.2BrH/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;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide?
1-methyl-1-[12-(1-methylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium dibromide has a molecular weight of 498.43 g/mol, XLogP of -0.62, 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 dibromide is sourced from PubChem (CID 10815169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).