1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene

C21H35N3O5 — CID 102474776

IUPAC1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene
SMILESCCOCCOCCOCCOc1ccccc1CCCCCCOCN=[N+]=[N-]
InChIInChI=1S/C21H35N3O5/c1-2-25-13-14-26-15-16-27-17-18-29-21-11-7-6-10-20(21)9-5-3-4-8-12-28-19-23-24-22/h6-7,10-11H,2-5,8-9,12-19H2,1H3
InChIKeyAWHJALGOXMDDPG-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.52
Rot. Bonds20

About 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene

1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene (PubChem CID 102474776) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene
PubChem CID102474776
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene
SMILESCCOCCOCCOCCOc1ccccc1CCCCCCOCN=[N+]=[N-]
InChIInChI=1S/C21H35N3O5/c1-2-25-13-14-26-15-16-27-17-18-29-21-11-7-6-10-20(21)9-5-3-4-8-12-28-19-23-24-22/h6-7,10-11H,2-5,8-9,12-19H2,1H3
InChIKeyAWHJALGOXMDDPG-UHFFFAOYSA-N
XLogP4.52
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(2-azidoethyl)-2-ethoxybenzene
CID 150018068
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
2-[2-[2-[2-[2-[2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 20520040
1-propoxy-2-[3-[3-(2-propoxyphenyl)propoxy]propyl]benzene
CID 141096936
2-[2-(2-butoxyethoxy)phenyl]ethanamine
CID 54956247
1-decyl-2-ethoxybenzene
CID 175243335
1-butyl-2-nonoxybenzene
CID 118255282
1-ethoxy-2-[2-[2-(2-ethoxyphenyl)ethoxy]ethyl]benzene
CID 141096945
1-[2-(2-nonylphenoxy)ethoxy]propan-2-ol
CID 71396064
1-chloro-2-(5-ethoxypentyl)benzene
CID 57071583
2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 172695363

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene?
The IUPAC name of 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene (CID 102474776) is 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene?
The canonical SMILES for 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene is CCOCCOCCOCCOc1ccccc1CCCCCCOCN=[N+]=[N-].
What is the InChIKey of 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene?
The InChIKey is AWHJALGOXMDDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5/c1-2-25-13-14-26-15-16-27-17-18-29-21-11-7-6-10-20(21)9-5-3-4-8-12-28-19-23-24-22/h6-7,10-11H,2-5,8-9,12-19H2,1H3.
What are the key properties of 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene?
1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene has a molecular weight of 409.53 g/mol, XLogP of 4.52, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(azidomethoxy)hexyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]benzene is sourced from PubChem (CID 102474776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).