2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium

C54H101N4O16+ — CID 160912910

About 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium

2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium (PubChem CID 160912910) has the molecular formula C54H101N4O16+ and a molecular weight of 1062.41 g/mol. Its IUPAC name is 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium
• PubChem CID: 160912910
• Molecular Formula: C54H101N4O16+
• Molecular Weight: 1062.41 g/mol
• Exact Mass: 1061.72
• IUPAC Name: 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium
• SMILES: COC(=O)CCOCCOCC[N+](C)(C)CCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C54H100N4O16/c1-53(2,3)73-51(64)25-21-19-17-15-13-11-10-12-14-16-18-20-24-48(61)57-46(52(65)74-54(4,5)6)26-27-47(60)56-30-35-69-40-41-71-43-45(59)23-22-33-67-39-42-72-44-49(62)55-29-31-58(7,8)32-36-70-38-37-68-34-28-50(63)66-9/h46H,10-44H2,1-9H3,(H2-,55,56,57,60,61,62)/p+1/t46-/m0/s1
• InChIKey: AMISDXXTFKUTDO-DXQCBLCSSA-O
• XLogP: 5.72
• TPSA: 238.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 49
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.41
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium?

The IUPAC name of 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium (CID 160912910) is 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium.

What is the SMILES notation for 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium?

The canonical SMILES for 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium is COC(=O)CCOCCOCC[N+](C)(C)CCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium?

The InChIKey is AMISDXXTFKUTDO-DXQCBLCSSA-O. The full InChI is InChI=1S/C54H100N4O16/c1-53(2,3)73-51(64)25-21-19-17-15-13-11-10-12-14-16-18-20-24-48(61)57-46(52(65)74-54(4,5)6)26-27-47(60)56-30-35-69-40-41-71-43-45(59)23-22-33-67-39-42-72-44-49(62)55-29-31-58(7,8)32-36-70-38-37-68-34-28-50(63)66-9/h46H,10-44H2,1-9H3,(H2-,55,56,57,60,61,62)/p+1/t46-/m0/s1.

What are the key properties of 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium?

2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium has a molecular weight of 1062.41 g/mol, XLogP of 5.72, 49 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium is sourced from PubChem (CID 160912910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).