[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene

C27H31N3O3S — CID 138491924

IUPAC[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene
SMILES[N-]=[N+]=NCCOCCOCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N3O3S/c28-30-29-16-17-31-18-19-32-20-21-33-22-23-34-27(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15H,16-23H2
InChIKeyJMRHQZLZSRYMQU-UHFFFAOYSA-N
MW477.63 g/mol
LogP6.07
Rot. Bonds16

About [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene

[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene (PubChem CID 138491924) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene.

Molecular Properties

Compound Name[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene
PubChem CID138491924
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene
SMILES[N-]=[N+]=NCCOCCOCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N3O3S/c28-30-29-16-17-31-18-19-32-20-21-33-22-23-34-27(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15H,16-23H2
InChIKeyJMRHQZLZSRYMQU-UHFFFAOYSA-N
XLogP6.07
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene?
The IUPAC name of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene (CID 138491924) is [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene.
What is the SMILES notation for [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene?
The canonical SMILES for [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene is [N-]=[N+]=NCCOCCOCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene?
The InChIKey is JMRHQZLZSRYMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c28-30-29-16-17-31-18-19-32-20-21-33-22-23-34-27(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15H,16-23H2.
What are the key properties of [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene?
[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene has a molecular weight of 477.63 g/mol, XLogP of 6.07, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene is sourced from PubChem (CID 138491924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).