3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine

C34H62N2O3 — CID 139952601

About 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine

3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine (PubChem CID 139952601) has the molecular formula C34H62N2O3 and a molecular weight of 546.88 g/mol. Its IUPAC name is 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine.

Molecular Properties

• Compound Name: 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine
• PubChem CID: 139952601
• Molecular Formula: C34H62N2O3
• Molecular Weight: 546.88 g/mol
• Exact Mass: 546.48
• IUPAC Name: 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine
• SMILES: CCCCCCCCCCCN(C)C1COCC(N(C)CCCCCCCCCCC)Oc2ccc(cc2)O1
• InChI: InChI=1S/C34H62N2O3/c1-5-7-9-11-13-15-17-19-21-27-35(3)33-29-37-30-34(39-32-25-23-31(38-33)24-26-32)36(4)28-22-20-18-16-14-12-10-8-6-2/h23-26,33-34H,5-22,27-30H2,1-4H3
• InChIKey: YYSCVKKIAMKTDP-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.88
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine?

The IUPAC name of 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine (CID 139952601) is 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine.

What is the SMILES notation for 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine?

The canonical SMILES for 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine is CCCCCCCCCCCN(C)C1COCC(N(C)CCCCCCCCCCC)Oc2ccc(cc2)O1.

What is the InChIKey of 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine?

The InChIKey is YYSCVKKIAMKTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N2O3/c1-5-7-9-11-13-15-17-19-21-27-35(3)33-29-37-30-34(39-32-25-23-31(38-33)24-26-32)36(4)28-22-20-18-16-14-12-10-8-6-2/h23-26,33-34H,5-22,27-30H2,1-4H3.

What are the key properties of 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine?

3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine has a molecular weight of 546.88 g/mol, XLogP of 9.05, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,7-N-dimethyl-3-N,7-N-di(undecyl)-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine is sourced from PubChem (CID 139952601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).