7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate

C48H93N5O4 — CID 170776526

About 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate

7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate (PubChem CID 170776526) has the molecular formula C48H93N5O4 and a molecular weight of 804.30 g/mol. Its IUPAC name is 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate.

Molecular Properties

• Compound Name: 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
• PubChem CID: 170776526
• Molecular Formula: C48H93N5O4
• Molecular Weight: 804.30 g/mol
• Exact Mass: 803.72
• IUPAC Name: 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
• SMILES: CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCN/C(=N/C)NC#N
• InChI: InChI=1S/C48H93N5O4/c1-5-8-11-14-17-25-32-42-56-46(54)37-29-22-18-23-30-39-53(41-34-38-51-48(50-4)52-44-49)40-31-24-19-26-33-43-57-47(55)45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h45H,5-43H2,1-4H3,(H2,50,51,52)
• InChIKey: KBAIQGNJZISEKC-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.30
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate?

The IUPAC name of 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate (CID 170776526) is 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate.

What is the SMILES notation for 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate?

The canonical SMILES for 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCN/C(=N/C)NC#N.

What is the InChIKey of 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate?

The InChIKey is KBAIQGNJZISEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93N5O4/c1-5-8-11-14-17-25-32-42-56-46(54)37-29-22-18-23-30-39-53(41-34-38-51-48(50-4)52-44-49)40-31-24-19-26-33-43-57-47(55)45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h45H,5-43H2,1-4H3,(H2,50,51,52).

What are the key properties of 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate?

7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate has a molecular weight of 804.30 g/mol, XLogP of 12.57, 43 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate is sourced from PubChem (CID 170776526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).