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

C50H106N6O4 — CID 161132989

IUPACN-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane
SMILESC.CCCCCCCCCCCCCCCCCCCCCCC(NC(=O)CCOCCOCCC)C(=O)NCCCCCCC(CNCCCCN)CNCCCCN
InChIInChI=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
InChIKeyUMLABSIBMGDFHU-UHFFFAOYSA-N
MW855.44 g/mol
LogP10.49
Rot. Bonds50

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 NameN-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane
PubChem CID161132989
Molecular FormulaC50H106N6O4
Molecular Weight855.44 g/mol
Exact Mass854.83
IUPAC NameN-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane
SMILESC.CCCCCCCCCCCCCCCCCCCCCCC(NC(=O)CCOCCOCCC)C(=O)NCCCCCCC(CNCCCCN)CNCCCCN
InChIInChI=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
InChIKeyUMLABSIBMGDFHU-UHFFFAOYSA-N
XLogP10.49
TPSA152.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.44
LogP ≤ 510.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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).