1-dodecyl-1-methylpyrrolidin-1-ium bromide

C17H36BrN — CID 10806635

IUPAC1-dodecyl-1-methylpyrrolidin-1-ium bromide
SMILESCCCCCCCCCCCC[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C17H36N.BrH/c1-3-4-5-6-7-8-9-10-11-12-15-18(2)16-13-14-17-18;/h3-17H2,1-2H3;1H/q+1;/p-1
InChIKeyHFWKXWYOKLZDTB-UHFFFAOYSA-M
MW334.39 g/mol
LogP2.15
Rot. Bonds11

About 1-dodecyl-1-methylpyrrolidin-1-ium bromide

1-dodecyl-1-methylpyrrolidin-1-ium bromide (PubChem CID 10806635) has the molecular formula C17H36BrN and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-dodecyl-1-methylpyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1-dodecyl-1-methylpyrrolidin-1-ium bromide
PubChem CID10806635
Molecular FormulaC17H36BrN
Molecular Weight334.39 g/mol
Exact Mass333.20
IUPAC Name1-dodecyl-1-methylpyrrolidin-1-ium bromide
SMILESCCCCCCCCCCCC[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C17H36N.BrH/c1-3-4-5-6-7-8-9-10-11-12-15-18(2)16-13-14-17-18;/h3-17H2,1-2H3;1H/q+1;/p-1
InChIKeyHFWKXWYOKLZDTB-UHFFFAOYSA-M
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.15
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-dodecyl-1-methylpyrrolidin-1-ium bromide?
The IUPAC name of 1-dodecyl-1-methylpyrrolidin-1-ium bromide (CID 10806635) is 1-dodecyl-1-methylpyrrolidin-1-ium bromide.
What is the SMILES notation for 1-dodecyl-1-methylpyrrolidin-1-ium bromide?
The canonical SMILES for 1-dodecyl-1-methylpyrrolidin-1-ium bromide is CCCCCCCCCCCC[N+]1(C)CCCC1.[Br-].
What is the InChIKey of 1-dodecyl-1-methylpyrrolidin-1-ium bromide?
The InChIKey is HFWKXWYOKLZDTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36N.BrH/c1-3-4-5-6-7-8-9-10-11-12-15-18(2)16-13-14-17-18;/h3-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-1-methylpyrrolidin-1-ium bromide?
1-dodecyl-1-methylpyrrolidin-1-ium bromide has a molecular weight of 334.39 g/mol, XLogP of 2.15, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-methylpyrrolidin-1-ium bromide is sourced from PubChem (CID 10806635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).