5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate

C56H109N3O4 — CID 169317571

About 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate

5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate (PubChem CID 169317571) has the molecular formula C56H109N3O4 and a molecular weight of 888.50 g/mol. Its IUPAC name is 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate
• PubChem CID: 169317571
• Molecular Formula: C56H109N3O4
• Molecular Weight: 888.50 g/mol
• Exact Mass: 887.84
• IUPAC Name: 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCN(CCO)CCN(CCCCCNC(=O)CC(CCCCCC)CCCCCCCC)C1CCCCCC1
• InChI: InChI=1S/C56H109N3O4/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-34-43-56(62)63-51-38-29-36-45-58(49-50-60)47-48-59(54-41-32-26-27-33-42-54)46-37-28-35-44-57-55(61)52-53(39-30-12-9-6-3)40-31-24-14-11-8-5-2/h18-19,53-54,60H,4-17,20-52H2,1-3H3,(H,57,61)/b19-18-
• InChIKey: JSZVJZMCVZFGPO-HNENSFHCSA-N
• XLogP: 15.07
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.50
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate?

The IUPAC name of 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate (CID 169317571) is 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate.

What is the SMILES notation for 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate?

The canonical SMILES for 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCN(CCO)CCN(CCCCCNC(=O)CC(CCCCCC)CCCCCCCC)C1CCCCCC1.

What is the InChIKey of 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate?

The InChIKey is JSZVJZMCVZFGPO-HNENSFHCSA-N. The full InChI is InChI=1S/C56H109N3O4/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-34-43-56(62)63-51-38-29-36-45-58(49-50-60)47-48-59(54-41-32-26-27-33-42-54)46-37-28-35-44-57-55(61)52-53(39-30-12-9-6-3)40-31-24-14-11-8-5-2/h18-19,53-54,60H,4-17,20-52H2,1-3H3,(H,57,61)/b19-18-.

What are the key properties of 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate?

5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate has a molecular weight of 888.50 g/mol, XLogP of 15.07, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate is sourced from PubChem (CID 169317571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).