triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate

C27H36ClNO3 — CID 139090032

IUPACtriethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate
SMILESCC[N+](CC)(CC)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1.O.O.O.[Cl-]
InChIInChI=1S/C27H30N.ClH.3H2O/c1-4-28(5-2,6-3)27(25-20-14-9-15-21-25)22-26(23-16-10-7-11-17-23)24-18-12-8-13-19-24;;;;/h7-21H,4-6H2,1-3H3;1H;3*1H2/q+1;;;;/p-1
InChIKeyRNZGFRSXIMCIAS-UHFFFAOYSA-M
MW458.04 g/mol
LogP1.16
Rot. Bonds7

About triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate

triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate (PubChem CID 139090032) has the molecular formula C27H36ClNO3 and a molecular weight of 458.04 g/mol. Its IUPAC name is triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate.

Molecular Properties

Compound Nametriethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate
PubChem CID139090032
Molecular FormulaC27H36ClNO3
Molecular Weight458.04 g/mol
Exact Mass457.24
IUPAC Nametriethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate
SMILESCC[N+](CC)(CC)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1.O.O.O.[Cl-]
InChIInChI=1S/C27H30N.ClH.3H2O/c1-4-28(5-2,6-3)27(25-20-14-9-15-21-25)22-26(23-16-10-7-11-17-23)24-18-12-8-13-19-24;;;;/h7-21H,4-6H2,1-3H3;1H;3*1H2/q+1;;;;/p-1
InChIKeyRNZGFRSXIMCIAS-UHFFFAOYSA-M
XLogP1.16
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.04
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate 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 triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate?
The IUPAC name of triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate (CID 139090032) is triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate.
What is the SMILES notation for triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate?
The canonical SMILES for triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate is CC[N+](CC)(CC)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1.O.O.O.[Cl-].
What is the InChIKey of triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate?
The InChIKey is RNZGFRSXIMCIAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30N.ClH.3H2O/c1-4-28(5-2,6-3)27(25-20-14-9-15-21-25)22-26(23-16-10-7-11-17-23)24-18-12-8-13-19-24;;;;/h7-21H,4-6H2,1-3H3;1H;3*1H2/q+1;;;;/p-1.
What are the key properties of triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate?
triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate has a molecular weight of 458.04 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate is sourced from PubChem (CID 139090032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).