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

C65H133N5O2 — CID 176570859

IUPAC2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCN(CCNC=O)C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C65H133N5O2/c1-6-11-16-21-26-28-30-32-34-39-43-46-53-67(54-47-44-40-35-33-31-29-27-22-17-12-7-2)58-51-59-70(60-52-66-64-71)65(72)63-69(57-50-45-38-25-20-15-10-5)62-61-68(55-48-41-36-23-18-13-8-3)56-49-42-37-24-19-14-9-4/h64H,6-63H2,1-5H3,(H,66,71)
InChIKeyVLDPIOOELDIKKC-UHFFFAOYSA-N
MW1016.81 g/mol
LogP18.51
Rot. Bonds63

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

2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide (PubChem CID 176570859) has the molecular formula C65H133N5O2 and a molecular weight of 1016.81 g/mol. Its IUPAC name is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide.

Molecular Properties

Compound Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide
PubChem CID176570859
Molecular FormulaC65H133N5O2
Molecular Weight1016.81 g/mol
Exact Mass1016.05
IUPAC Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCN(CCNC=O)C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C65H133N5O2/c1-6-11-16-21-26-28-30-32-34-39-43-46-53-67(54-47-44-40-35-33-31-29-27-22-17-12-7-2)58-51-59-70(60-52-66-64-71)65(72)63-69(57-50-45-38-25-20-15-10-5)62-61-68(55-48-41-36-23-18-13-8-3)56-49-42-37-24-19-14-9-4/h64H,6-63H2,1-5H3,(H,66,71)
InChIKeyVLDPIOOELDIKKC-UHFFFAOYSA-N
XLogP18.51
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds63
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.81
LogP ≤ 518.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-formamidoethyl)-N-[3-[[2-methyl-3-(methylamino)propyl]-nonylamino]propyl]acetamide
CID 168924630
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
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
N-[2-[hexyl(methyl)amino]ethyl]formamide
CID 54347817
N,N-didecyl-8-(octylamino)octanamide
CID 172581253
N,N-didecyl-6-[[6-(didecylamino)-6-oxohexyl]-[2-[hexyl(methyl)amino]ethyl]amino]hexanamide
CID 169065603
2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide
CID 10372562
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide?
The IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide (CID 176570859) is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide.
What is the SMILES notation for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide?
The canonical SMILES for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide is CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCN(CCNC=O)C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide?
The InChIKey is VLDPIOOELDIKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H133N5O2/c1-6-11-16-21-26-28-30-32-34-39-43-46-53-67(54-47-44-40-35-33-31-29-27-22-17-12-7-2)58-51-59-70(60-52-66-64-71)65(72)63-69(57-50-45-38-25-20-15-10-5)62-61-68(55-48-41-36-23-18-13-8-3)56-49-42-37-24-19-14-9-4/h64H,6-63H2,1-5H3,(H,66,71).
What are the key properties of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide?
2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide has a molecular weight of 1016.81 g/mol, XLogP of 18.51, 63 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide is sourced from PubChem (CID 176570859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).