ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate

C52H115N5O4 — CID 142339167

About ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate

ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate (PubChem CID 142339167) has the molecular formula C52H115N5O4 and a molecular weight of 874.52 g/mol. Its IUPAC name is ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate.

Molecular Properties

• Compound Name: ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate
• PubChem CID: 142339167
• Molecular Formula: C52H115N5O4
• Molecular Weight: 874.52 g/mol
• Exact Mass: 873.89
• IUPAC Name: ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate
• SMILES: CC.CC.CCCCCCCCCCCCNCCN(CCCCCCCCCCCC)CCN1CCN(CCNCCCCCCCCCCCC(=O)OC)CC1.CO.O
• InChI: InChI=1S/C47H97N5O2.2C2H6.CH4O.H2O/c1-4-6-8-10-12-14-18-22-26-30-34-48-36-39-50(38-32-28-24-20-15-13-11-9-7-5-2)41-44-52-45-42-51(43-46-52)40-37-49-35-31-27-23-19-16-17-21-25-29-33-47(53)54-3;3*1-2;/h48-49H,4-46H2,1-3H3;2*1-2H3;2H,1H3;1H2
• InChIKey: FHKYGVCHCZVHEG-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 111.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.52
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate?

The IUPAC name of ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate (CID 142339167) is ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate.

What is the SMILES notation for ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate?

The canonical SMILES for ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate is CC.CC.CCCCCCCCCCCCNCCN(CCCCCCCCCCCC)CCN1CCN(CCNCCCCCCCCCCCC(=O)OC)CC1.CO.O.

What is the InChIKey of ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate?

The InChIKey is FHKYGVCHCZVHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H97N5O2.2C2H6.CH4O.H2O/c1-4-6-8-10-12-14-18-22-26-30-34-48-36-39-50(38-32-28-24-20-15-13-11-9-7-5-2)41-44-52-45-42-51(43-46-52)40-37-49-35-31-27-23-19-16-17-21-25-29-33-47(53)54-3;3*1-2;/h48-49H,4-46H2,1-3H3;2*1-2H3;2H,1H3;1H2.

What are the key properties of ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate?

ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate has a molecular weight of 874.52 g/mol, XLogP of 11.84, 43 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate is sourced from PubChem (CID 142339167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).