[1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium

C22H34Br2N2+2 — CID 91999412

IUPAC[1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)C(Br)C=CC(Br)[N+](CC=C)(CC=C)CC=C
InChIInChI=1S/C22H34Br2N2/c1-7-15-25(16-8-2,17-9-3)21(23)13-14-22(24)26(18-10-4,19-11-5)20-12-6/h7-14,21-22H,1-6,15-20H2/q+2
InChIKeyVTQFAUYVTIEFPU-UHFFFAOYSA-N
MW486.34 g/mol
LogP5.73
Rot. Bonds16

About [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium

[1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium (PubChem CID 91999412) has the molecular formula C22H34Br2N2+2 and a molecular weight of 486.34 g/mol. Its IUPAC name is [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium.

Molecular Properties

Compound Name[1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium
PubChem CID91999412
Molecular FormulaC22H34Br2N2+2
Molecular Weight486.34 g/mol
Exact Mass484.11
IUPAC Name[1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)C(Br)C=CC(Br)[N+](CC=C)(CC=C)CC=C
InChIInChI=1S/C22H34Br2N2/c1-7-15-25(16-8-2,17-9-3)21(23)13-14-22(24)26(18-10-4,19-11-5)20-12-6/h7-14,21-22H,1-6,15-20H2/q+2
InChIKeyVTQFAUYVTIEFPU-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.34
LogP ≤ 55.73
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium?
The IUPAC name of [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium (CID 91999412) is [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium.
What is the SMILES notation for [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium?
The canonical SMILES for [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium is C=CC[N+](CC=C)(CC=C)C(Br)C=CC(Br)[N+](CC=C)(CC=C)CC=C.
What is the InChIKey of [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium?
The InChIKey is VTQFAUYVTIEFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34Br2N2/c1-7-15-25(16-8-2,17-9-3)21(23)13-14-22(24)26(18-10-4,19-11-5)20-12-6/h7-14,21-22H,1-6,15-20H2/q+2.
What are the key properties of [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium?
[1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium has a molecular weight of 486.34 g/mol, XLogP of 5.73, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dibromo-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]-tris(prop-2-enyl)azanium is sourced from PubChem (CID 91999412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).