3-bromopropyl(tributyl)azanium

C15H33BrN+ — CID 4129828

IUPAC3-bromopropyl(tributyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCBr
InChIInChI=1S/C15H33BrN/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16/h4-15H2,1-3H3/q+1
InChIKeyLNUIDVVKZBNILX-UHFFFAOYSA-N
MW307.34 g/mol
LogP4.99
Rot. Bonds12

About 3-bromopropyl(tributyl)azanium

3-bromopropyl(tributyl)azanium (PubChem CID 4129828) has the molecular formula C15H33BrN+ and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-bromopropyl(tributyl)azanium.

Molecular Properties

Compound Name3-bromopropyl(tributyl)azanium
PubChem CID4129828
Molecular FormulaC15H33BrN+
Molecular Weight307.34 g/mol
Exact Mass306.18
IUPAC Name3-bromopropyl(tributyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCBr
InChIInChI=1S/C15H33BrN/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16/h4-15H2,1-3H3/q+1
InChIKeyLNUIDVVKZBNILX-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl(tributyl)azanium?
The IUPAC name of 3-bromopropyl(tributyl)azanium (CID 4129828) is 3-bromopropyl(tributyl)azanium.
What is the SMILES notation for 3-bromopropyl(tributyl)azanium?
The canonical SMILES for 3-bromopropyl(tributyl)azanium is CCCC[N+](CCCC)(CCCC)CCCBr.
What is the InChIKey of 3-bromopropyl(tributyl)azanium?
The InChIKey is LNUIDVVKZBNILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33BrN/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16/h4-15H2,1-3H3/q+1.
What are the key properties of 3-bromopropyl(tributyl)azanium?
3-bromopropyl(tributyl)azanium has a molecular weight of 307.34 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl(tributyl)azanium is sourced from PubChem (CID 4129828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).