2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide

C51H106N6O2 — CID 168924630

IUPAC2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N(CCCN(CCCCCCCCC)CC(C)CNC)CCNC=O
InChIInChI=1S/C51H106N6O2/c1-7-11-15-19-23-27-31-37-54(38-32-28-24-20-16-12-8-2)44-45-56(40-34-30-26-22-18-14-10-4)48-51(59)57(43-36-53-49-58)42-35-41-55(47-50(5)46-52-6)39-33-29-25-21-17-13-9-3/h49-50,52H,7-48H2,1-6H3,(H,53,58)
InChIKeyOJLWATOFTUQJLN-UHFFFAOYSA-N
MW835.45 g/mol
LogP11.72
Rot. Bonds49

About 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide

2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide (PubChem CID 168924630) has the molecular formula C51H106N6O2 and a molecular weight of 835.45 g/mol. Its IUPAC name is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide.

Molecular Properties

Compound Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide
PubChem CID168924630
Molecular FormulaC51H106N6O2
Molecular Weight835.45 g/mol
Exact Mass834.84
IUPAC Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N(CCCN(CCCCCCCCC)CC(C)CNC)CCNC=O
InChIInChI=1S/C51H106N6O2/c1-7-11-15-19-23-27-31-37-54(38-32-28-24-20-16-12-8-2)44-45-56(40-34-30-26-22-18-14-10-4)48-51(59)57(43-36-53-49-58)42-35-41-55(47-50(5)46-52-6)39-33-29-25-21-17-13-9-3/h49-50,52H,7-48H2,1-6H3,(H,53,58)
InChIKeyOJLWATOFTUQJLN-UHFFFAOYSA-N
XLogP11.72
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.45
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide
CID 176570859
N-(2-formamidoethyl)-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-N-[3-[6-oxohexyl(tetradecyl)amino]propyl]acetamide;(Z)-1-methoxyhept-2-ene
CID 170756828
2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide
CID 176570849
2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide
CID 168924626
N-[3-(dibutylamino)propyl]-N-octadecylpropanamide
CID 146463655
formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 170756681
N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[5-[di(nonyl)amino]pentyl]-N-methylacetamide
CID 177193825
2-[2-[di(nonyl)amino]ethyl-nonylamino]acetaldehyde;[2-methyl-3-(nonylamino)propyl] hexanoate;N-[2-[methyl(propyl)amino]ethyl]formamide
CID 170754819
N-[2-[hexyl(methyl)amino]ethyl]formamide
CID 54347817
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium
CID 146276459
N,N-didecyl-8-(octylamino)octanamide
CID 172581253

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide?
The IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide (CID 168924630) is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide.
What is the SMILES notation for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide?
The canonical SMILES for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide is CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N(CCCN(CCCCCCCCC)CC(C)CNC)CCNC=O.
What is the InChIKey of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide?
The InChIKey is OJLWATOFTUQJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H106N6O2/c1-7-11-15-19-23-27-31-37-54(38-32-28-24-20-16-12-8-2)44-45-56(40-34-30-26-22-18-14-10-4)48-51(59)57(43-36-53-49-58)42-35-41-55(47-50(5)46-52-6)39-33-29-25-21-17-13-9-3/h49-50,52H,7-48H2,1-6H3,(H,53,58).
What are the key properties of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide?
2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide has a molecular weight of 835.45 g/mol, XLogP of 11.72, 49 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide is sourced from PubChem (CID 168924630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).