2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate

C41H84N2O6 — CID 146204802

About 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate

2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate (PubChem CID 146204802) has the molecular formula C41H84N2O6 and a molecular weight of 701.13 g/mol. Its IUPAC name is 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate.

Molecular Properties

• Compound Name: 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate
• PubChem CID: 146204802
• Molecular Formula: C41H84N2O6
• Molecular Weight: 701.13 g/mol
• Exact Mass: 700.63
• IUPAC Name: 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate
• SMILES: CCCCCCCCCCCCCCOCC(COC(=O)NCCCON(C)COC(C)(C)C)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H84N2O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-45-36-39(46-34-30-28-26-24-22-20-18-16-14-12-10-8-2)37-47-40(44)42-32-31-35-49-43(6)38-48-41(3,4)5/h39H,7-38H2,1-6H3,(H,42,44)
• InChIKey: WQGKFSFAFTUEBI-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.13
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate?

The IUPAC name of 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate (CID 146204802) is 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate.

What is the SMILES notation for 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate?

The canonical SMILES for 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate is CCCCCCCCCCCCCCOCC(COC(=O)NCCCON(C)COC(C)(C)C)OCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate?

The InChIKey is WQGKFSFAFTUEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84N2O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-45-36-39(46-34-30-28-26-24-22-20-18-16-14-12-10-8-2)37-47-40(44)42-32-31-35-49-43(6)38-48-41(3,4)5/h39H,7-38H2,1-6H3,(H,42,44).

What are the key properties of 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate?

2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate has a molecular weight of 701.13 g/mol, XLogP of 11.54, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate is sourced from PubChem (CID 146204802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).