2-bromoethyl-tris(prop-2-enyl)azanium bromide

C11H19Br2N — CID 163362422

IUPAC2-bromoethyl-tris(prop-2-enyl)azanium bromide
SMILESC=CC[N+](CC=C)(CC=C)CCBr.[Br-]
InChIInChI=1S/C11H19BrN.BrH/c1-4-8-13(9-5-2,10-6-3)11-7-12;/h4-6H,1-3,7-11H2;1H/q+1;/p-1
InChIKeyKYXKCNFXPYJVOV-UHFFFAOYSA-M
MW325.09 g/mol
LogP-0.24
Rot. Bonds8

About 2-bromoethyl-tris(prop-2-enyl)azanium bromide

2-bromoethyl-tris(prop-2-enyl)azanium bromide (PubChem CID 163362422) has the molecular formula C11H19Br2N and a molecular weight of 325.09 g/mol. Its IUPAC name is 2-bromoethyl-tris(prop-2-enyl)azanium bromide.

Molecular Properties

Compound Name2-bromoethyl-tris(prop-2-enyl)azanium bromide
PubChem CID163362422
Molecular FormulaC11H19Br2N
Molecular Weight325.09 g/mol
Exact Mass322.99
IUPAC Name2-bromoethyl-tris(prop-2-enyl)azanium bromide
SMILESC=CC[N+](CC=C)(CC=C)CCBr.[Br-]
InChIInChI=1S/C11H19BrN.BrH/c1-4-8-13(9-5-2,10-6-3)11-7-12;/h4-6H,1-3,7-11H2;1H/q+1;/p-1
InChIKeyKYXKCNFXPYJVOV-UHFFFAOYSA-M
XLogP-0.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.09
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-tris(prop-2-enyl)azanium bromide?
The IUPAC name of 2-bromoethyl-tris(prop-2-enyl)azanium bromide (CID 163362422) is 2-bromoethyl-tris(prop-2-enyl)azanium bromide.
What is the SMILES notation for 2-bromoethyl-tris(prop-2-enyl)azanium bromide?
The canonical SMILES for 2-bromoethyl-tris(prop-2-enyl)azanium bromide is C=CC[N+](CC=C)(CC=C)CCBr.[Br-].
What is the InChIKey of 2-bromoethyl-tris(prop-2-enyl)azanium bromide?
The InChIKey is KYXKCNFXPYJVOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19BrN.BrH/c1-4-8-13(9-5-2,10-6-3)11-7-12;/h4-6H,1-3,7-11H2;1H/q+1;/p-1.
What are the key properties of 2-bromoethyl-tris(prop-2-enyl)azanium bromide?
2-bromoethyl-tris(prop-2-enyl)azanium bromide has a molecular weight of 325.09 g/mol, XLogP of -0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-tris(prop-2-enyl)azanium bromide is sourced from PubChem (CID 163362422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).