(Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide

C50H97N3O7 — CID 162442712

About (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide

(Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide (PubChem CID 162442712) has the molecular formula C50H97N3O7 and a molecular weight of 852.34 g/mol. Its IUPAC name is (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
• PubChem CID: 162442712
• Molecular Formula: C50H97N3O7
• Molecular Weight: 852.34 g/mol
• Exact Mass: 851.73
• IUPAC Name: (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(COCCOCCOCCOCCNC(=O)/C(N)=C/N)OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C50H97N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-58-46-48(60-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47-59-44-43-57-42-41-56-40-39-55-38-35-53-50(54)49(52)45-51/h17-20,45,48H,3-16,21-44,46-47,51-52H2,1-2H3,(H,53,54)/b19-17-,20-18-,49-45-
• InChIKey: FOTABKIAKYWLHJ-GFTOMINXSA-N
• XLogP: 11.40
• TPSA: 136.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.34
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide?

The IUPAC name of (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide (CID 162442712) is (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide.

What is the SMILES notation for (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide?

The canonical SMILES for (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide is CCCCCCCC/C=C\CCCCCCCCOCC(COCCOCCOCCOCCNC(=O)/C(N)=C/N)OCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide?

The InChIKey is FOTABKIAKYWLHJ-GFTOMINXSA-N. The full InChI is InChI=1S/C50H97N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-58-46-48(60-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47-59-44-43-57-42-41-56-40-39-55-38-35-53-50(54)49(52)45-51/h17-20,45,48H,3-16,21-44,46-47,51-52H2,1-2H3,(H,53,54)/b19-17-,20-18-,49-45-.

What are the key properties of (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide?

(Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide has a molecular weight of 852.34 g/mol, XLogP of 11.40, 50 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2,3-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 162442712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).