1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine

C25H53N3O7 — CID 171647369

IUPAC1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine
SMILESCC(C)COCCOCCOCCOCC1CN(CCOCCOCCOCCC(C)(C)C)NN1
InChIInChI=1S/C25H53N3O7/c1-23(2)21-34-18-16-32-14-15-33-17-19-35-22-24-20-28(27-26-24)7-9-30-11-13-31-12-10-29-8-6-25(3,4)5/h23-24,26-27H,6-22H2,1-5H3
InChIKeyWCUCCQGQJMUPDK-UHFFFAOYSA-N
MW507.71 g/mol
LogP1.89
Rot. Bonds24

About 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine

1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine (PubChem CID 171647369) has the molecular formula C25H53N3O7 and a molecular weight of 507.71 g/mol. Its IUPAC name is 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine.

Molecular Properties

Compound Name1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine
PubChem CID171647369
Molecular FormulaC25H53N3O7
Molecular Weight507.71 g/mol
Exact Mass507.39
IUPAC Name1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine
SMILESCC(C)COCCOCCOCCOCC1CN(CCOCCOCCOCCC(C)(C)C)NN1
InChIInChI=1S/C25H53N3O7/c1-23(2)21-34-18-16-32-14-15-33-17-19-35-22-24-20-28(27-26-24)7-9-30-11-13-31-12-10-29-8-6-25(3,4)5/h23-24,26-27H,6-22H2,1-5H3
InChIKeyWCUCCQGQJMUPDK-UHFFFAOYSA-N
XLogP1.89
TPSA91.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.71
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butane
CID 167646530
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
(2R)-2-[2-(2-methylpropoxy)ethoxymethyl]pyrrolidine
CID 106447713
2-(3,3-dimethylbutoxymethyl)pyrrolidine
CID 62335099
10,10-dimethyl-1-(2-methylpropoxy)undecane
CID 151746454
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
5-tert-butyl-2,2-dimethyl-1-[2-(2-methylpropoxy)ethyl]piperazine
CID 106458636
1-(3,3-dimethylbutoxy)propan-2-ol
CID 66225611
1-[2-(3,3-dimethylbutoxy)ethyl]-4-(3,3-dimethylbutyl)piperazine
CID 139545699
(3S)-3-(methoxymethyl)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 100627852
1-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 131972620
5-butan-2-yl-2-tert-butyl-1-[2-(2-methylpropoxy)ethyl]piperazine
CID 106458682

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine?
The IUPAC name of 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine (CID 171647369) is 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine.
What is the SMILES notation for 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine?
The canonical SMILES for 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine is CC(C)COCCOCCOCCOCC1CN(CCOCCOCCOCCC(C)(C)C)NN1.
What is the InChIKey of 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine?
The InChIKey is WCUCCQGQJMUPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N3O7/c1-23(2)21-34-18-16-32-14-15-33-17-19-35-22-24-20-28(27-26-24)7-9-30-11-13-31-12-10-29-8-6-25(3,4)5/h23-24,26-27H,6-22H2,1-5H3.
What are the key properties of 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine?
1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine has a molecular weight of 507.71 g/mol, XLogP of 1.89, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]-4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxymethyl]triazolidine is sourced from PubChem (CID 171647369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).