2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate

C55H102N4O8 — CID 23344711

About 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate

2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate (PubChem CID 23344711) has the molecular formula C55H102N4O8 and a molecular weight of 947.44 g/mol. Its IUPAC name is 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate.

Molecular Properties

• Compound Name: 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate
• PubChem CID: 23344711
• Molecular Formula: C55H102N4O8
• Molecular Weight: 947.44 g/mol
• Exact Mass: 946.77
• IUPAC Name: 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)CC(CN1C(=O)NC2(CC(C)(C)N(C)C(C)(C)C2)C1=O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C55H102N4O8/c1-9-12-15-18-21-24-27-30-33-36-48(60)65-41-39-58(40-42-66-49(61)37-34-31-28-25-22-19-16-13-10-2)43-47(67-50(62)38-35-32-29-26-23-20-17-14-11-3)44-59-51(63)55(56-52(59)64)45-53(4,5)57(8)54(6,7)46-55/h47H,9-46H2,1-8H3,(H,56,64)
• InChIKey: JUHFXAXXQDDPKQ-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 134.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.44
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate?

The IUPAC name of 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate (CID 23344711) is 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate.

What is the SMILES notation for 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate?

The canonical SMILES for 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)CC(CN1C(=O)NC2(CC(C)(C)N(C)C(C)(C)C2)C1=O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate?

The InChIKey is JUHFXAXXQDDPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H102N4O8/c1-9-12-15-18-21-24-27-30-33-36-48(60)65-41-39-58(40-42-66-49(61)37-34-31-28-25-22-19-16-13-10-2)43-47(67-50(62)38-35-32-29-26-23-20-17-14-11-3)44-59-51(63)55(56-52(59)64)45-53(4,5)57(8)54(6,7)46-55/h47H,9-46H2,1-8H3,(H,56,64).

What are the key properties of 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate?

2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate has a molecular weight of 947.44 g/mol, XLogP of 12.62, 41 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-dodecanoyloxyethyl-[2-dodecanoyloxy-3-(7,7,8,9,9-pentamethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propyl]amino]ethyl dodecanoate is sourced from PubChem (CID 23344711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).