3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate

C42H86N4O6 — CID 123853932

About 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate

3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate (PubChem CID 123853932) has the molecular formula C42H86N4O6 and a molecular weight of 743.17 g/mol. Its IUPAC name is 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 123853932
• Molecular Formula: C42H86N4O6
• Molecular Weight: 743.17 g/mol
• Exact Mass: 742.65
• IUPAC Name: 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOCCCOC(=O)NCCCCCC(=O)NCCC(C)(CC)OCCC(C)(CC)OCCNN
• InChI: InChI=1S/C42H86N4O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-34-49-35-27-36-50-40(48)45-31-25-23-24-28-39(47)44-32-29-41(4,7-2)51-37-30-42(5,8-3)52-38-33-46-43/h46H,6-38,43H2,1-5H3,(H,44,47)(H,45,48)
• InChIKey: JYNFISDILAHWAG-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 133.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.17
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate (CID 123853932) is 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate is CCCCCCCCCCCCCCCCCCOCCCOC(=O)NCCCCCC(=O)NCCC(C)(CC)OCCC(C)(CC)OCCNN.

What is the InChIKey of 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate?

The InChIKey is JYNFISDILAHWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86N4O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-34-49-35-27-36-50-40(48)45-31-25-23-24-28-39(47)44-32-29-41(4,7-2)51-37-30-42(5,8-3)52-38-33-46-43/h46H,6-38,43H2,1-5H3,(H,44,47)(H,45,48).

What are the key properties of 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate?

3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate has a molecular weight of 743.17 g/mol, XLogP of 9.67, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 123853932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).