tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide

C22H36Br2N2 — CID 6432502

IUPACtris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide
SMILESC=CC[N+](CC=C)(CC=C)C/C=C/C[N+](CC=C)(CC=C)CC=C.[Br-].[Br-]
InChIInChI=1S/C22H36N2.2BrH/c1-7-15-23(16-8-2,17-9-3)21-13-14-22-24(18-10-4,19-11-5)20-12-6;;/h7-14H,1-6,15-22H2;2*1H/q+2;;/p-2/b14-13+;;
InChIKeyLIRRXQMOFBIDEE-QDBORUFSSA-L
MW488.35 g/mol
LogP-1.70
Rot. Bonds16

About tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide

tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide (PubChem CID 6432502) has the molecular formula C22H36Br2N2 and a molecular weight of 488.35 g/mol. Its IUPAC name is tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide.

Molecular Properties

Compound Nametris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide
PubChem CID6432502
Molecular FormulaC22H36Br2N2
Molecular Weight488.35 g/mol
Exact Mass486.12
IUPAC Nametris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide
SMILESC=CC[N+](CC=C)(CC=C)C/C=C/C[N+](CC=C)(CC=C)CC=C.[Br-].[Br-]
InChIInChI=1S/C22H36N2.2BrH/c1-7-15-23(16-8-2,17-9-3)21-13-14-22-24(18-10-4,19-11-5)20-12-6;;/h7-14H,1-6,15-22H2;2*1H/q+2;;/p-2/b14-13+;;
InChIKeyLIRRXQMOFBIDEE-QDBORUFSSA-L
XLogP-1.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide?
The IUPAC name of tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide (CID 6432502) is tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide.
What is the SMILES notation for tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide?
The canonical SMILES for tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide is C=CC[N+](CC=C)(CC=C)C/C=C/C[N+](CC=C)(CC=C)CC=C.[Br-].[Br-].
What is the InChIKey of tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide?
The InChIKey is LIRRXQMOFBIDEE-QDBORUFSSA-L. The full InChI is InChI=1S/C22H36N2.2BrH/c1-7-15-23(16-8-2,17-9-3)21-13-14-22-24(18-10-4,19-11-5)20-12-6;;/h7-14H,1-6,15-22H2;2*1H/q+2;;/p-2/b14-13+;;.
What are the key properties of tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide?
tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide has a molecular weight of 488.35 g/mol, XLogP of -1.70, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-2-enyl)-[(E)-4-[tris(prop-2-enyl)azaniumyl]but-2-enyl]azanium dibromide is sourced from PubChem (CID 6432502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).