2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide

C53H110N4O — CID 168924626

IUPAC2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide
SMILESCCCCCCCCCN(CCCCCCCCC)CCCN(C)C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C53H110N4O/c1-7-12-17-22-27-32-37-44-55(45-38-33-28-23-18-13-8-2)49-42-43-54(6)53(58)52-57(48-41-36-31-26-21-16-11-5)51-50-56(46-39-34-29-24-19-14-9-3)47-40-35-30-25-20-15-10-4/h7-52H2,1-6H3
InChIKeyAIYUNWUOZWKTLW-UHFFFAOYSA-N
MW819.49 g/mol
LogP15.49
Rot. Bonds49

About 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide

2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide (PubChem CID 168924626) has the molecular formula C53H110N4O and a molecular weight of 819.49 g/mol. Its IUPAC name is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide
PubChem CID168924626
Molecular FormulaC53H110N4O
Molecular Weight819.49 g/mol
Exact Mass818.87
IUPAC Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide
SMILESCCCCCCCCCN(CCCCCCCCC)CCCN(C)C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C53H110N4O/c1-7-12-17-22-27-32-37-44-55(45-38-33-28-23-18-13-8-2)49-42-43-54(6)53(58)52-57(48-41-36-31-26-21-16-11-5)51-50-56(46-39-34-29-24-19-14-9-3)47-40-35-30-25-20-15-10-4/h7-52H2,1-6H3
InChIKeyAIYUNWUOZWKTLW-UHFFFAOYSA-N
XLogP15.49
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.49
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[5-[di(nonyl)amino]pentyl]-N-methylacetamide
CID 177193825
N-methyl-N-octylheptacosanamide
CID 87394998
N-methyl-N-octylnonanamide
CID 140654825
N,N'-didodecyl-N,N'-dimethyl-3-oxopentanediamide
CID 164993773
N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine
CID 88792615
N'-[2-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl-nonylamino]ethyl]-N,N,N'-tri(nonyl)ethane-1,2-diamine
CID 150336952
2-[di(pentadecyl)amino]acetic acid
CID 101313622
ethane;N-methyl-N-octylacetamide
CID 142531459
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(tetradecyl)amino]propyl]-N-(2-formamidoethyl)acetamide
CID 176570859
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586
N,N-dioctyloctan-1-amine
CID 14227

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide?
The IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide (CID 168924626) is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide?
The canonical SMILES for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide is CCCCCCCCCN(CCCCCCCCC)CCCN(C)C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide?
The InChIKey is AIYUNWUOZWKTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H110N4O/c1-7-12-17-22-27-32-37-44-55(45-38-33-28-23-18-13-8-2)49-42-43-54(6)53(58)52-57(48-41-36-31-26-21-16-11-5)51-50-56(46-39-34-29-24-19-14-9-3)47-40-35-30-25-20-15-10-4/h7-52H2,1-6H3.
What are the key properties of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide?
2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide has a molecular weight of 819.49 g/mol, XLogP of 15.49, 49 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[3-[di(nonyl)amino]propyl]-N-methylacetamide is sourced from PubChem (CID 168924626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).