3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine

C48H90N2O3 — CID 139952573

About 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine

3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine (PubChem CID 139952573) has the molecular formula C48H90N2O3 and a molecular weight of 743.26 g/mol. Its IUPAC name is 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine.

Molecular Properties

• Compound Name: 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine
• PubChem CID: 139952573
• Molecular Formula: C48H90N2O3
• Molecular Weight: 743.26 g/mol
• Exact Mass: 742.70
• IUPAC Name: 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine
• SMILES: CCCCCCCCCCCCCCCN(CC)C1CCCOCCCC(N(CC)CCCCCCCCCCCCCCC)Oc2ccc(cc2)O1
• InChI: InChI=1S/C48H90N2O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-41-49(7-3)47-35-33-43-51-44-34-36-48(53-46-39-37-45(52-47)38-40-46)50(8-4)42-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h37-40,47-48H,5-36,41-44H2,1-4H3
• InChIKey: MNMKLGIRELWASX-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.26
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine?

The IUPAC name of 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine (CID 139952573) is 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine.

What is the SMILES notation for 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine?

The canonical SMILES for 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine is CCCCCCCCCCCCCCCN(CC)C1CCCOCCCC(N(CC)CCCCCCCCCCCCCCC)Oc2ccc(cc2)O1.

What is the InChIKey of 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine?

The InChIKey is MNMKLGIRELWASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N2O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-41-49(7-3)47-35-33-43-51-44-34-36-48(53-46-39-37-45(52-47)38-40-46)50(8-4)42-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h37-40,47-48H,5-36,41-44H2,1-4H3.

What are the key properties of 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine?

3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine has a molecular weight of 743.26 g/mol, XLogP of 14.51, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine is sourced from PubChem (CID 139952573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).