tris(tetrakis(prop-2-enyl)azanium);tribromide

C36H60Br3N3 — CID 173006294

IUPACtris(tetrakis(prop-2-enyl)azanium);tribromide
SMILESC=CC[N+](CC=C)(CC=C)CC=C.C=CC[N+](CC=C)(CC=C)CC=C.C=CC[N+](CC=C)(CC=C)CC=C.[Br-].[Br-].[Br-]
InChIInChI=1S/3C12H20N.3BrH/c3*1-5-9-13(10-6-2,11-7-3)12-8-4;;;/h3*5-8H,1-4,9-12H2;3*1H/q3*+1;;;/p-3
InChIKeyOXKUMKVRQYVMHE-UHFFFAOYSA-K
MW774.61 g/mol
LogP-1.35
Rot. Bonds24

About tris(tetrakis(prop-2-enyl)azanium);tribromide

tris(tetrakis(prop-2-enyl)azanium);tribromide (PubChem CID 173006294) has the molecular formula C36H60Br3N3 and a molecular weight of 774.61 g/mol. Its IUPAC name is tris(tetrakis(prop-2-enyl)azanium);tribromide.

Molecular Properties

Compound Nametris(tetrakis(prop-2-enyl)azanium);tribromide
PubChem CID173006294
Molecular FormulaC36H60Br3N3
Molecular Weight774.61 g/mol
Exact Mass771.23
IUPAC Nametris(tetrakis(prop-2-enyl)azanium);tribromide
SMILESC=CC[N+](CC=C)(CC=C)CC=C.C=CC[N+](CC=C)(CC=C)CC=C.C=CC[N+](CC=C)(CC=C)CC=C.[Br-].[Br-].[Br-]
InChIInChI=1S/3C12H20N.3BrH/c3*1-5-9-13(10-6-2,11-7-3)12-8-4;;;/h3*5-8H,1-4,9-12H2;3*1H/q3*+1;;;/p-3
InChIKeyOXKUMKVRQYVMHE-UHFFFAOYSA-K
XLogP-1.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.61
LogP ≤ 5-1.35
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(tetrakis(prop-2-enyl)azanium);tribromide?
The IUPAC name of tris(tetrakis(prop-2-enyl)azanium);tribromide (CID 173006294) is tris(tetrakis(prop-2-enyl)azanium);tribromide.
What is the SMILES notation for tris(tetrakis(prop-2-enyl)azanium);tribromide?
The canonical SMILES for tris(tetrakis(prop-2-enyl)azanium);tribromide is C=CC[N+](CC=C)(CC=C)CC=C.C=CC[N+](CC=C)(CC=C)CC=C.C=CC[N+](CC=C)(CC=C)CC=C.[Br-].[Br-].[Br-].
What is the InChIKey of tris(tetrakis(prop-2-enyl)azanium);tribromide?
The InChIKey is OXKUMKVRQYVMHE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H20N.3BrH/c3*1-5-9-13(10-6-2,11-7-3)12-8-4;;;/h3*5-8H,1-4,9-12H2;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(tetrakis(prop-2-enyl)azanium);tribromide?
tris(tetrakis(prop-2-enyl)azanium);tribromide has a molecular weight of 774.61 g/mol, XLogP of -1.35, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tetrakis(prop-2-enyl)azanium);tribromide is sourced from PubChem (CID 173006294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).