2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium

C54H107N6O5+ — CID 100984821

IUPAC2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H106N6O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-52(61)64-49-50(65-53(62)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-60(3,4)47-46-59-54(63)51(58-45-37-42-56)38-35-43-57-44-36-41-55/h19-22,50-51,57-58H,5-18,23-49,55-56H2,1-4H3/p+1/b21-19-,22-20-
InChIKeySDUUFYGDEZFXCY-WRBBJXAJSA-O
MW920.49 g/mol
LogP10.73
Rot. Bonds50

About 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium

2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium (PubChem CID 100984821) has the molecular formula C54H107N6O5+ and a molecular weight of 920.49 g/mol. Its IUPAC name is 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium
PubChem CID100984821
Molecular FormulaC54H107N6O5+
Molecular Weight920.49 g/mol
Exact Mass919.83
IUPAC Name2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H106N6O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-52(61)64-49-50(65-53(62)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-60(3,4)47-46-59-54(63)51(58-45-37-42-56)38-35-43-57-44-36-41-55/h19-22,50-51,57-58H,5-18,23-49,55-56H2,1-4H3/p+1/b21-19-,22-20-
InChIKeySDUUFYGDEZFXCY-WRBBJXAJSA-O
XLogP10.73
TPSA157.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.49
LogP ≤ 510.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium?
The IUPAC name of 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium (CID 100984821) is 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium.
What is the SMILES notation for 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium?
The canonical SMILES for 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium?
The InChIKey is SDUUFYGDEZFXCY-WRBBJXAJSA-O. The full InChI is InChI=1S/C54H106N6O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-52(61)64-49-50(65-53(62)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-60(3,4)47-46-59-54(63)51(58-45-37-42-56)38-35-43-57-44-36-41-55/h19-22,50-51,57-58H,5-18,23-49,55-56H2,1-4H3/p+1/b21-19-,22-20-.
What are the key properties of 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium?
2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium has a molecular weight of 920.49 g/mol, XLogP of 10.73, 50 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]-dimethylazanium is sourced from PubChem (CID 100984821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).