2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate

C58H118N4O2 — CID 146260771

IUPAC2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCN1CCCC(CCOC(=O)CN(CCCCCCCCC)CCCCCCCCC)C1
InChIInChI=1S/C58H118N4O2/c1-6-11-16-21-26-31-36-44-59(45-37-32-27-22-17-12-7-2)50-51-60(46-38-33-28-23-18-13-8-3)52-53-62-49-41-42-57(55-62)43-54-64-58(63)56-61(47-39-34-29-24-19-14-9-4)48-40-35-30-25-20-15-10-5/h57H,6-56H2,1-5H3
InChIKeyDIFKANCELHFTNC-UHFFFAOYSA-N
MW903.61 g/mol
LogP16.29
Rot. Bonds51

About 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate

2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate (PubChem CID 146260771) has the molecular formula C58H118N4O2 and a molecular weight of 903.61 g/mol. Its IUPAC name is 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate.

Molecular Properties

Compound Name2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate
PubChem CID146260771
Molecular FormulaC58H118N4O2
Molecular Weight903.61 g/mol
Exact Mass902.93
IUPAC Name2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCN1CCCC(CCOC(=O)CN(CCCCCCCCC)CCCCCCCCC)C1
InChIInChI=1S/C58H118N4O2/c1-6-11-16-21-26-31-36-44-59(45-37-32-27-22-17-12-7-2)50-51-60(46-38-33-28-23-18-13-8-3)52-53-62-49-41-42-57(55-62)43-54-64-58(63)56-61(47-39-34-29-24-19-14-9-4)48-40-35-30-25-20-15-10-5/h57H,6-56H2,1-5H3
InChIKeyDIFKANCELHFTNC-UHFFFAOYSA-N
XLogP16.29
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.61
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate with MolForge

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Related Compounds

2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone
CID 162463057
2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate;2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl]ethyl 2-[di(nonyl)amino]acetate;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl]methyl 2-[di(nonyl)amino]acetate;heptyl 6-[[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl]methyl-tetradecylamino]hexanoate;pentyl 8-[[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl]methyl-tetradecylamino]octanoate
CID 161289296
tert-butyl 4-[2-[2-[di(nonyl)amino]acetyl]oxyethyl]piperidine-1-carboxylate
CID 142498833
1,3-di(tridecyl)piperidine
CID 162511834
3-butyl-1-dodecylpiperidine
CID 171569666
2-(1-heptylpiperidin-3-yl)ethanamine
CID 63764597
3-butyl-1-decylpiperidine;hydrochloride
CID 175874858
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
2-(1-decylpiperidin-3-yl)acetic acid
CID 62689590
3-(2-bromoethyl)-1-pentylpiperidine
CID 80690908
1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one
CID 166893913
4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 176836294

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate?
The IUPAC name of 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate (CID 146260771) is 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate.
What is the SMILES notation for 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate?
The canonical SMILES for 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate is CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCN1CCCC(CCOC(=O)CN(CCCCCCCCC)CCCCCCCCC)C1.
What is the InChIKey of 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate?
The InChIKey is DIFKANCELHFTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H118N4O2/c1-6-11-16-21-26-31-36-44-59(45-37-32-27-22-17-12-7-2)50-51-60(46-38-33-28-23-18-13-8-3)52-53-62-49-41-42-57(55-62)43-54-64-58(63)56-61(47-39-34-29-24-19-14-9-4)48-40-35-30-25-20-15-10-5/h57H,6-56H2,1-5H3.
What are the key properties of 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate?
2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate has a molecular weight of 903.61 g/mol, XLogP of 16.29, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-3-yl]ethyl 2-[di(nonyl)amino]acetate is sourced from PubChem (CID 146260771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).