2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride

C54H111ClN6O3 — CID 172946136

About 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride

2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride (PubChem CID 172946136) has the molecular formula C54H111ClN6O3 and a molecular weight of 927.97 g/mol. Its IUPAC name is 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride.

Molecular Properties

• Compound Name: 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
• PubChem CID: 172946136
• Molecular Formula: C54H111ClN6O3
• Molecular Weight: 927.97 g/mol
• Exact Mass: 926.84
• IUPAC Name: 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)[C@H](CCCNCCCN)NCCCN)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
• InChI: InChI=1S/C54H110N6O3.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-62-51-52(63-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50-60(3,4)47-46-59-54(61)53(58-45-39-42-56)40-37-43-57-44-38-41-55;/h19-22,52-53,57-58H,5-18,23-51,55-56H2,1-4H3;1H/b21-19-,22-20-;/t52?,53-;/m0./s1
• InChIKey: YJEJICSHQPJYAJ-QKQXJFDWSA-N
• XLogP: 8.69
• TPSA: 123.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 52
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.97
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride?

The IUPAC name of 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride (CID 172946136) is 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride.

What is the SMILES notation for 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride?

The canonical SMILES for 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)[C@H](CCCNCCCN)NCCCN)OCCCCCCCC/C=C\CCCCCCCC.[Cl-].

What is the InChIKey of 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride?

The InChIKey is YJEJICSHQPJYAJ-QKQXJFDWSA-N. The full InChI is InChI=1S/C54H110N6O3.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-62-51-52(63-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50-60(3,4)47-46-59-54(61)53(58-45-39-42-56)40-37-43-57-44-38-41-55;/h19-22,52-53,57-58H,5-18,23-51,55-56H2,1-4H3;1H/b21-19-,22-20-;/t52?,53-;/m0./s1.

What are the key properties of 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride?

2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride has a molecular weight of 927.97 g/mol, XLogP of 8.69, 52 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride is sourced from PubChem (CID 172946136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).