henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium

C27H56NO3+ — CID 87759465

IUPAChenicos-1-en-3-yl-tris(2-hydroxyethyl)azanium
SMILESC=CC(CCCCCCCCCCCCCCCCCC)[N+](CCO)(CCO)CCO
InChIInChI=1S/C27H56NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(4-2)28(21-24-29,22-25-30)23-26-31/h4,27,29-31H,2-3,5-26H2,1H3/q+1
InChIKeyHZEDIDQMZQOWLD-UHFFFAOYSA-N
MW442.75 g/mol
LogP5.99
Rot. Bonds25

About henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium

henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium (PubChem CID 87759465) has the molecular formula C27H56NO3+ and a molecular weight of 442.75 g/mol. Its IUPAC name is henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namehenicos-1-en-3-yl-tris(2-hydroxyethyl)azanium
PubChem CID87759465
Molecular FormulaC27H56NO3+
Molecular Weight442.75 g/mol
Exact Mass442.43
IUPAC Namehenicos-1-en-3-yl-tris(2-hydroxyethyl)azanium
SMILESC=CC(CCCCCCCCCCCCCCCCCC)[N+](CCO)(CCO)CCO
InChIInChI=1S/C27H56NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(4-2)28(21-24-29,22-25-30)23-26-31/h4,27,29-31H,2-3,5-26H2,1H3/q+1
InChIKeyHZEDIDQMZQOWLD-UHFFFAOYSA-N
XLogP5.99
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.75
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium 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 henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium?
The IUPAC name of henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium (CID 87759465) is henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium.
What is the SMILES notation for henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium?
The canonical SMILES for henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium is C=CC(CCCCCCCCCCCCCCCCCC)[N+](CCO)(CCO)CCO.
What is the InChIKey of henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium?
The InChIKey is HZEDIDQMZQOWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(4-2)28(21-24-29,22-25-30)23-26-31/h4,27,29-31H,2-3,5-26H2,1H3/q+1.
What are the key properties of henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium?
henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium has a molecular weight of 442.75 g/mol, XLogP of 5.99, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 87759465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).