[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate

C53H102N4O6 — CID 163236256

About [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate

[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate (PubChem CID 163236256) has the molecular formula C53H102N4O6 and a molecular weight of 891.42 g/mol. Its IUPAC name is [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate
• PubChem CID: 163236256
• Molecular Formula: C53H102N4O6
• Molecular Weight: 891.42 g/mol
• Exact Mass: 890.78
• IUPAC Name: [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCC/C=C\CCCCCCCC)CCNC(=O)OCC(C)(C)OCCC(C)(C)OC
• InChI: InChI=1S/C53H102N4O6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-49(58)54-41-44-57(46-43-56-51(60)62-48-53(5,6)63-47-40-52(3,4)61-7)45-42-55-50(59)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h22-25H,8-21,26-48H2,1-7H3,(H,54,58)(H,55,59)(H,56,60)/b24-22-,25-23-
• InChIKey: NVFZKQNBDVGACS-HKOLQMFGSA-N
• XLogP: 12.93
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.42
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate?

The IUPAC name of [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate (CID 163236256) is [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate.

What is the SMILES notation for [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate?

The canonical SMILES for [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCC/C=C\CCCCCCCC)CCNC(=O)OCC(C)(C)OCCC(C)(C)OC.

What is the InChIKey of [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate?

The InChIKey is NVFZKQNBDVGACS-HKOLQMFGSA-N. The full InChI is InChI=1S/C53H102N4O6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-49(58)54-41-44-57(46-43-56-51(60)62-48-53(5,6)63-47-40-52(3,4)61-7)45-42-55-50(59)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h22-25H,8-21,26-48H2,1-7H3,(H,54,58)(H,55,59)(H,56,60)/b24-22-,25-23-.

What are the key properties of [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate?

[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate has a molecular weight of 891.42 g/mol, XLogP of 12.93, 46 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl] N-[2-[bis[2-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 163236256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).