2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide

C37H78N4O2 — CID 176570849

IUPAC2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N(CCC)CCNCO
InChIInChI=1S/C37H78N4O2/c1-5-9-12-15-18-21-24-29-39(30-25-22-19-16-13-10-6-2)33-34-40(31-26-23-20-17-14-11-7-3)35-37(43)41(28-8-4)32-27-38-36-42/h38,42H,5-36H2,1-4H3
InChIKeyHUMMKZSVZGKRTL-UHFFFAOYSA-N
MW611.06 g/mol
LogP8.62
Rot. Bonds35

About 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide

2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide (PubChem CID 176570849) has the molecular formula C37H78N4O2 and a molecular weight of 611.06 g/mol. Its IUPAC name is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide
PubChem CID176570849
Molecular FormulaC37H78N4O2
Molecular Weight611.06 g/mol
Exact Mass610.61
IUPAC Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N(CCC)CCNCO
InChIInChI=1S/C37H78N4O2/c1-5-9-12-15-18-21-24-29-39(30-25-22-19-16-13-10-6-2)33-34-40(31-26-23-20-17-14-11-7-3)35-37(43)41(28-8-4)32-27-38-36-42/h38,42H,5-36H2,1-4H3
InChIKeyHUMMKZSVZGKRTL-UHFFFAOYSA-N
XLogP8.62
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.06
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[5-[di(nonyl)amino]pentyl]-N-methylacetamide
CID 177193825
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-[3-[di(nonyl)amino]propyl]-N-methylacetamide
CID 168924626
2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 59126070
N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
CID 21492340
N-hexyl-8-[2-hydroxyethyl(8-oxooctyl)amino]-N-octyloctanamide
CID 170224488
2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid
CID 145342433
2-[octadecyl(propyl)amino]ethanol
CID 151447456
2-[hexadecyl(propyl)amino]ethanol
CID 18346925

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide?
The IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide (CID 176570849) is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide.
What is the SMILES notation for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide?
The canonical SMILES for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide is CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N(CCC)CCNCO.
What is the InChIKey of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide?
The InChIKey is HUMMKZSVZGKRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78N4O2/c1-5-9-12-15-18-21-24-29-39(30-25-22-19-16-13-10-6-2)33-34-40(31-26-23-20-17-14-11-7-3)35-37(43)41(28-8-4)32-27-38-36-42/h38,42H,5-36H2,1-4H3.
What are the key properties of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide?
2-[2-[di(nonyl)amino]ethyl-nonylamino]-N-[2-(hydroxymethylamino)ethyl]-N-propylacetamide has a molecular weight of 611.06 g/mol, XLogP of 8.62, 35 rotatable bonds, 2 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-[2-(hydroxymethylamino)ethyl]-N-propylacetamide is sourced from PubChem (CID 176570849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).