(3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide

C20H33N3O6 — CID 170110529

IUPAC(3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide
SMILESC=C(/C=C(\C=C(/CCC(C)C)C(=O)NCCO)C(=O)NCCO)C(=O)NCCO
InChIInChI=1S/C20H33N3O6/c1-14(2)4-5-16(19(28)22-7-10-25)13-17(20(29)23-8-11-26)12-15(3)18(27)21-6-9-24/h12-14,24-26H,3-11H2,1-2H3,(H,21,27)(H,22,28)(H,23,29)/b16-13+,17-12+
InChIKeyPHXUSOLCDAJKIN-JSHGDNENSA-N
MW411.50 g/mol
LogP-0.84
Rot. Bonds14

About (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide

(3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide (PubChem CID 170110529) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name(3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide
PubChem CID170110529
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Name(3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide
SMILESC=C(/C=C(\C=C(/CCC(C)C)C(=O)NCCO)C(=O)NCCO)C(=O)NCCO
InChIInChI=1S/C20H33N3O6/c1-14(2)4-5-16(19(28)22-7-10-25)13-17(20(29)23-8-11-26)12-15(3)18(27)21-6-9-24/h12-14,24-26H,3-11H2,1-2H3,(H,21,27)(H,22,28)(H,23,29)/b16-13+,17-12+
InChIKeyPHXUSOLCDAJKIN-JSHGDNENSA-N
XLogP-0.84
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 5-0.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide 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 (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide?
The IUPAC name of (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide (CID 170110529) is (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide.
What is the SMILES notation for (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide?
The canonical SMILES for (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide is C=C(/C=C(\C=C(/CCC(C)C)C(=O)NCCO)C(=O)NCCO)C(=O)NCCO.
What is the InChIKey of (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide?
The InChIKey is PHXUSOLCDAJKIN-JSHGDNENSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-14(2)4-5-16(19(28)22-7-10-25)13-17(20(29)23-8-11-26)12-15(3)18(27)21-6-9-24/h12-14,24-26H,3-11H2,1-2H3,(H,21,27)(H,22,28)(H,23,29)/b16-13+,17-12+.
What are the key properties of (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide?
(3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide has a molecular weight of 411.50 g/mol, XLogP of -0.84, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-N,3-N,5-N-tris(2-hydroxyethyl)-9-methyldeca-1,3,5-triene-1,3,5-tricarboxamide is sourced from PubChem (CID 170110529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).