tris(2-hydroxyethyl)-prop-2-enylazanium bromide

C9H20BrNO3 — CID 14533859

IUPACtris(2-hydroxyethyl)-prop-2-enylazanium bromide
SMILESC=CC[N+](CCO)(CCO)CCO.[Br-]
InChIInChI=1S/C9H20NO3.BrH/c1-2-3-10(4-7-11,5-8-12)6-9-13;/h2,11-13H,1,3-9H2;1H/q+1;/p-1
InChIKeyVMXDDTWENNUDTJ-UHFFFAOYSA-M
MW270.17 g/mol
LogP-4.03
Rot. Bonds8

About tris(2-hydroxyethyl)-prop-2-enylazanium bromide

tris(2-hydroxyethyl)-prop-2-enylazanium bromide (PubChem CID 14533859) has the molecular formula C9H20BrNO3 and a molecular weight of 270.17 g/mol. Its IUPAC name is tris(2-hydroxyethyl)-prop-2-enylazanium bromide.

Molecular Properties

Compound Nametris(2-hydroxyethyl)-prop-2-enylazanium bromide
PubChem CID14533859
Molecular FormulaC9H20BrNO3
Molecular Weight270.17 g/mol
Exact Mass269.06
IUPAC Nametris(2-hydroxyethyl)-prop-2-enylazanium bromide
SMILESC=CC[N+](CCO)(CCO)CCO.[Br-]
InChIInChI=1S/C9H20NO3.BrH/c1-2-3-10(4-7-11,5-8-12)6-9-13;/h2,11-13H,1,3-9H2;1H/q+1;/p-1
InChIKeyVMXDDTWENNUDTJ-UHFFFAOYSA-M
XLogP-4.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 5-4.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tris(2-hydroxyethyl)-prop-2-enylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl)-prop-2-enylazanium bromide?
The IUPAC name of tris(2-hydroxyethyl)-prop-2-enylazanium bromide (CID 14533859) is tris(2-hydroxyethyl)-prop-2-enylazanium bromide.
What is the SMILES notation for tris(2-hydroxyethyl)-prop-2-enylazanium bromide?
The canonical SMILES for tris(2-hydroxyethyl)-prop-2-enylazanium bromide is C=CC[N+](CCO)(CCO)CCO.[Br-].
What is the InChIKey of tris(2-hydroxyethyl)-prop-2-enylazanium bromide?
The InChIKey is VMXDDTWENNUDTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO3.BrH/c1-2-3-10(4-7-11,5-8-12)6-9-13;/h2,11-13H,1,3-9H2;1H/q+1;/p-1.
What are the key properties of tris(2-hydroxyethyl)-prop-2-enylazanium bromide?
tris(2-hydroxyethyl)-prop-2-enylazanium bromide has a molecular weight of 270.17 g/mol, XLogP of -4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl)-prop-2-enylazanium bromide is sourced from PubChem (CID 14533859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).