N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine

C41H83N3O2 — CID 59117592

About N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine

N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine (PubChem CID 59117592) has the molecular formula C41H83N3O2 and a molecular weight of 650.13 g/mol. Its IUPAC name is N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine
• PubChem CID: 59117592
• Molecular Formula: C41H83N3O2
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.65
• IUPAC Name: N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine
• SMILES: CCCCCCCC/C=C\CCCCCCCOCNCCN(C)CCNCOCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C41H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-45-40-42-34-36-44(3)37-35-43-41-46-39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43H,4-17,22-41H2,1-3H3/b20-18-,21-19-
• InChIKey: OMGVKDGJHGUBDM-AUYXYSRISA-N
• XLogP: 11.34
• TPSA: 45.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine?

The IUPAC name of N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine (CID 59117592) is N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine.

What is the SMILES notation for N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine?

The canonical SMILES for N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine is CCCCCCCC/C=C\CCCCCCCOCNCCN(C)CCNCOCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine?

The InChIKey is OMGVKDGJHGUBDM-AUYXYSRISA-N. The full InChI is InChI=1S/C41H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-45-40-42-34-36-44(3)37-35-43-41-46-39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43H,4-17,22-41H2,1-3H3/b20-18-,21-19-.

What are the key properties of N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine?

N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 650.13 g/mol, XLogP of 11.34, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 59117592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).