1,3-bis(13,13,13-triethoxytridecyl)imidazolidine

C41H84N2O6 — CID 151117126

IUPAC1,3-bis(13,13,13-triethoxytridecyl)imidazolidine
SMILESCCOC(CCCCCCCCCCCCN1CCN(CCCCCCCCCCCCC(OCC)(OCC)OCC)C1)(OCC)OCC
InChIInChI=1S/C41H84N2O6/c1-7-44-40(45-8-2,46-9-3)33-29-25-21-17-13-15-19-23-27-31-35-42-37-38-43(39-42)36-32-28-24-20-16-14-18-22-26-30-34-41(47-10-4,48-11-5)49-12-6/h7-39H2,1-6H3
InChIKeyMRKAQCHTUAOARL-UHFFFAOYSA-N
MW701.13 g/mol
LogP10.67
Rot. Bonds38

About 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine

1,3-bis(13,13,13-triethoxytridecyl)imidazolidine (PubChem CID 151117126) has the molecular formula C41H84N2O6 and a molecular weight of 701.13 g/mol. Its IUPAC name is 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine.

Molecular Properties

Compound Name1,3-bis(13,13,13-triethoxytridecyl)imidazolidine
PubChem CID151117126
Molecular FormulaC41H84N2O6
Molecular Weight701.13 g/mol
Exact Mass700.63
IUPAC Name1,3-bis(13,13,13-triethoxytridecyl)imidazolidine
SMILESCCOC(CCCCCCCCCCCCN1CCN(CCCCCCCCCCCCC(OCC)(OCC)OCC)C1)(OCC)OCC
InChIInChI=1S/C41H84N2O6/c1-7-44-40(45-8-2,46-9-3)33-29-25-21-17-13-15-19-23-27-31-35-42-37-38-43(39-42)36-32-28-24-20-16-14-18-22-26-30-34-41(47-10-4,48-11-5)49-12-6/h7-39H2,1-6H3
InChIKeyMRKAQCHTUAOARL-UHFFFAOYSA-N
XLogP10.67
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane
CID 150810470
CID 156790678
CID 156790678
ruthenium;1,1,1-triethoxydecane
CID 157324278
10,10,10-triethoxy-N-(10,10,10-triethoxydecyl)decan-1-amine
CID 150717186
1-(6-ethoxyhexyl)-3-methylimidazolidine
CID 140684108
8,8,8-triethoxyoctan-3-amine
CID 162686266
ethyl 5,5,5-triethoxypentanoate
CID 14860744
1-octylaziridine
CID 544653
1,3,5-tri(hexacosyl)-1,3,5-triazinane
CID 175381685
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-methyl-3-octadecylimidazolidine;hydrobromide
CID 173194742
4-(13,13,13-triethoxytridecylamino)butan-1-ol
CID 151260398

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine?
The IUPAC name of 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine (CID 151117126) is 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine.
What is the SMILES notation for 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine?
The canonical SMILES for 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine is CCOC(CCCCCCCCCCCCN1CCN(CCCCCCCCCCCCC(OCC)(OCC)OCC)C1)(OCC)OCC.
What is the InChIKey of 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine?
The InChIKey is MRKAQCHTUAOARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84N2O6/c1-7-44-40(45-8-2,46-9-3)33-29-25-21-17-13-15-19-23-27-31-35-42-37-38-43(39-42)36-32-28-24-20-16-14-18-22-26-30-34-41(47-10-4,48-11-5)49-12-6/h7-39H2,1-6H3.
What are the key properties of 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine?
1,3-bis(13,13,13-triethoxytridecyl)imidazolidine has a molecular weight of 701.13 g/mol, XLogP of 10.67, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(13,13,13-triethoxytridecyl)imidazolidine is sourced from PubChem (CID 151117126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).