N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine

C39H46N4O3 — CID 102083685

About N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine

N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine (PubChem CID 102083685) has the molecular formula C39H46N4O3 and a molecular weight of 618.82 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine.

Molecular Properties

• Compound Name: N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine
• PubChem CID: 102083685
• Molecular Formula: C39H46N4O3
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.36
• IUPAC Name: N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine
• SMILES: c1ccc2c(c1)CNCCN(CCNCc1c3ccccc3cc3ccccc13)CCNCc1ccccc1OCCOCCO2
• InChI: InChI=1S/C39H46N4O3/c1-5-13-35-31(9-1)27-32-10-2-6-14-36(32)37(35)30-42-19-22-43-20-17-40-28-33-11-3-7-15-38(33)45-25-23-44-24-26-46-39-16-8-4-12-34(39)29-41-18-21-43/h1-16,27,40-42H,17-26,28-30H2
• InChIKey: PFHSNKNMZJHYIQ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 67.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine?

The IUPAC name of N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine (CID 102083685) is N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine.

What is the SMILES notation for N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine?

The canonical SMILES for N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine is c1ccc2c(c1)CNCCN(CCNCc1c3ccccc3cc3ccccc13)CCNCc1ccccc1OCCOCCO2.

What is the InChIKey of N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine?

The InChIKey is PFHSNKNMZJHYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O3/c1-5-13-35-31(9-1)27-32-10-2-6-14-36(32)37(35)30-42-19-22-43-20-17-40-28-33-11-3-7-15-38(33)45-25-23-44-24-26-46-39-16-8-4-12-34(39)29-41-18-21-43/h1-16,27,40-42H,17-26,28-30H2.

What are the key properties of N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine?

N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine has a molecular weight of 618.82 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(anthracen-9-ylmethyl)-2-(2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaen-19-yl)ethanamine is sourced from PubChem (CID 102083685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).