6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine

C31H37N7O4 — CID 23984670

About 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine

6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 23984670) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 23984670
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine
• SMILES: NCCOCCOCCNc1nc(NCc2ccc3c(c2)OCO3)nc(N(Cc2ccccc2)Cc2ccccc2)n1
• InChI: InChI=1S/C31H37N7O4/c32-13-15-39-17-18-40-16-14-33-29-35-30(34-20-26-11-12-27-28(19-26)42-23-41-27)37-31(36-29)38(21-24-7-3-1-4-8-24)22-25-9-5-2-6-10-25/h1-12,19H,13-18,20-23,32H2,(H2,33,34,35,36,37)
• InChIKey: CUIXBQRSWHPQCJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 128.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine (CID 23984670) is 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine is NCCOCCOCCNc1nc(NCc2ccc3c(c2)OCO3)nc(N(Cc2ccccc2)Cc2ccccc2)n1.

What is the InChIKey of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is CUIXBQRSWHPQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c32-13-15-39-17-18-40-16-14-33-29-35-30(34-20-26-11-12-27-28(19-26)42-23-41-27)37-31(36-29)38(21-24-7-3-1-4-8-24)22-25-9-5-2-6-10-25/h1-12,19H,13-18,20-23,32H2,(H2,33,34,35,36,37).

What are the key properties of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine?

6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 571.68 g/mol, XLogP of 3.82, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23984670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).