1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide

C23H40BrNSe — CID 135393805

IUPAC1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide
SMILESC[N+]1(CCCCCCCCCCC[Se]Cc2ccccc2)CCCC1.[Br-]
InChIInChI=1S/C23H40NSe.BrH/c1-24(19-13-14-20-24)18-12-7-5-3-2-4-6-8-15-21-25-22-23-16-10-9-11-17-23;/h9-11,16-17H,2-8,12-15,18-22H2,1H3;1H/q+1;/p-1
InChIKeySIFJZKWQMLPPOB-UHFFFAOYSA-M
MW489.44 g/mol
LogP3.06
Rot. Bonds14

About 1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide

1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide (PubChem CID 135393805) has the molecular formula C23H40BrNSe and a molecular weight of 489.44 g/mol. Its IUPAC name is 1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide
PubChem CID135393805
Molecular FormulaC23H40BrNSe
Molecular Weight489.44 g/mol
Exact Mass489.15
IUPAC Name1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide
SMILESC[N+]1(CCCCCCCCCCC[Se]Cc2ccccc2)CCCC1.[Br-]
InChIInChI=1S/C23H40NSe.BrH/c1-24(19-13-14-20-24)18-12-7-5-3-2-4-6-8-15-21-25-22-23-16-10-9-11-17-23;/h9-11,16-17H,2-8,12-15,18-22H2,1H3;1H/q+1;/p-1
InChIKeySIFJZKWQMLPPOB-UHFFFAOYSA-M
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide?
The IUPAC name of 1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide (CID 135393805) is 1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide.
What is the SMILES notation for 1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide?
The canonical SMILES for 1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide is C[N+]1(CCCCCCCCCCC[Se]Cc2ccccc2)CCCC1.[Br-].
What is the InChIKey of 1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide?
The InChIKey is SIFJZKWQMLPPOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40NSe.BrH/c1-24(19-13-14-20-24)18-12-7-5-3-2-4-6-8-15-21-25-22-23-16-10-9-11-17-23;/h9-11,16-17H,2-8,12-15,18-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide?
1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide has a molecular weight of 489.44 g/mol, XLogP of 3.06, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-benzylselanylundecyl)-1-methylpyrrolidin-1-ium bromide is sourced from PubChem (CID 135393805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).