2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C30H41N9O2 — CID 23901017

About 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine

2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 23901017) has the molecular formula C30H41N9O2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 23901017
• Molecular Formula: C30H41N9O2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.34
• IUPAC Name: 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: NCCOCCOCCNc1nc(NCCCn2ccnc2)nc(NCCC(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C30H41N9O2/c31-13-20-40-22-23-41-21-17-35-30-37-28(33-14-7-18-39-19-16-32-24-39)36-29(38-30)34-15-12-27(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,16,19,24,27H,7,12-15,17-18,20-23,31H2,(H3,33,34,35,36,37,38)
• InChIKey: HOAAQKXRQZXCDQ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 137.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
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 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 23901017) is 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine is NCCOCCOCCNc1nc(NCCCn2ccnc2)nc(NCCC(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is HOAAQKXRQZXCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O2/c31-13-20-40-22-23-41-21-17-35-30-37-28(33-14-7-18-39-19-16-32-24-39)36-29(38-30)34-15-12-27(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,16,19,24,27H,7,12-15,17-18,20-23,31H2,(H3,33,34,35,36,37,38).

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

2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 559.72 g/mol, XLogP of 3.61, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3,3-diphenylpropyl)-6-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23901017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).