N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide

C58H115N7O5 — CID 156638392

About N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide

N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide (PubChem CID 156638392) has the molecular formula C58H115N7O5 and a molecular weight of 990.60 g/mol. Its IUPAC name is N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide.

Molecular Properties

• Compound Name: N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide
• PubChem CID: 156638392
• Molecular Formula: C58H115N7O5
• Molecular Weight: 990.60 g/mol
• Exact Mass: 989.90
• IUPAC Name: N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide
• SMILES: CCCCCCCCCCCCN(CC(=O)N(CC[N+]([O-])(CCCCCCCCCCCC)CC(=O)N(CC(N)=O)CC(CC)CCCC)CC(CC)CCCC)C(=O)CNCCCN1CCCCC1
• InChI: InChI=1S/C58H115N7O5/c1-7-13-17-19-21-23-25-27-29-34-43-62(56(67)47-60-39-36-42-61-40-32-31-33-41-61)51-57(68)63(48-53(11-5)37-15-9-3)44-46-65(70,45-35-30-28-26-24-22-20-18-14-8-2)52-58(69)64(50-55(59)66)49-54(12-6)38-16-10-4/h53-54,60H,7-52H2,1-6H3,(H2,59,66)
• InChIKey: ILORMHXVZWQXDX-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 142.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.60
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide?

The IUPAC name of N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide (CID 156638392) is N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide.

What is the SMILES notation for N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide?

The canonical SMILES for N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide is CCCCCCCCCCCCN(CC(=O)N(CC[N+]([O-])(CCCCCCCCCCCC)CC(=O)N(CC(N)=O)CC(CC)CCCC)CC(CC)CCCC)C(=O)CNCCCN1CCCCC1.

What is the InChIKey of N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide?

The InChIKey is ILORMHXVZWQXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H115N7O5/c1-7-13-17-19-21-23-25-27-29-34-43-62(56(67)47-60-39-36-42-61-40-32-31-33-41-61)51-57(68)63(48-53(11-5)37-15-9-3)44-46-65(70,45-35-30-28-26-24-22-20-18-14-8-2)52-58(69)64(50-55(59)66)49-54(12-6)38-16-10-4/h53-54,60H,7-52H2,1-6H3,(H2,59,66).

What are the key properties of N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide?

N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide has a molecular weight of 990.60 g/mol, XLogP of 12.01, 49 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-amino-2-oxoethyl)-(2-ethylhexyl)amino]-2-oxoethyl]-N-[2-[[2-[dodecyl-[2-(3-piperidin-1-ylpropylamino)acetyl]amino]acetyl]-(2-ethylhexyl)amino]ethyl]dodecan-1-amine oxide is sourced from PubChem (CID 156638392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).