N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane

C50H106N6O4 — CID 161132989

About N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane

N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane (PubChem CID 161132989) has the molecular formula C50H106N6O4 and a molecular weight of 855.44 g/mol. Its IUPAC name is N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane.

Molecular Properties

• Compound Name: N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane
• PubChem CID: 161132989
• Molecular Formula: C50H106N6O4
• Molecular Weight: 855.44 g/mol
• Exact Mass: 854.83
• IUPAC Name: N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane
• SMILES: C.CCCCCCCCCCCCCCCCCCCCCCC(NC(=O)CCOCCOCCC)C(=O)NCCCCCCC(CNCCCCN)CNCCCCN
• InChI: InChI=1S/C49H102N6O4.CH4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-33-47(55-48(56)34-41-59-43-42-58-40-4-2)49(57)54-39-29-24-23-25-32-46(44-52-37-30-27-35-50)45-53-38-31-28-36-51;/h46-47,52-53H,3-45,50-51H2,1-2H3,(H,54,57)(H,55,56);1H4
• InChIKey: UMLABSIBMGDFHU-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 152.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.44
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	6
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 N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane?

The IUPAC name of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane (CID 161132989) is N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane.

What is the SMILES notation for N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane?

The canonical SMILES for N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane is C.CCCCCCCCCCCCCCCCCCCCCCC(NC(=O)CCOCCOCCC)C(=O)NCCCCCCC(CNCCCCN)CNCCCCN.

What is the InChIKey of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane?

The InChIKey is UMLABSIBMGDFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H102N6O4.CH4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-33-47(55-48(56)34-41-59-43-42-58-40-4-2)49(57)54-39-29-24-23-25-32-46(44-52-37-30-27-35-50)45-53-38-31-28-36-51;/h46-47,52-53H,3-45,50-51H2,1-2H3,(H,54,57)(H,55,56);1H4.

What are the key properties of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane?

N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane has a molecular weight of 855.44 g/mol, XLogP of 10.49, 50 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane is sourced from PubChem (CID 161132989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).