1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene

C18H20N6O6 — CID 102053162

IUPAC1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene
SMILESCOc1cc(N=[N+]=[N-])c(OC)c(-c2c(OC)c(N=[N+]=[N-])cc(OC)c2OC)c1OC
InChIInChI=1S/C18H20N6O6/c1-25-11-7-9(21-23-19)15(27-3)13(17(11)29-5)14-16(28-4)10(22-24-20)8-12(26-2)18(14)30-6/h7-8H,1-6H3
InChIKeyJXDWYAIRFWMTHJ-UHFFFAOYSA-N
MW416.39 g/mol
LogP5.29
Rot. Bonds9

About 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene

1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene (PubChem CID 102053162) has the molecular formula C18H20N6O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene.

Molecular Properties

Compound Name1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene
PubChem CID102053162
Molecular FormulaC18H20N6O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene
SMILESCOc1cc(N=[N+]=[N-])c(OC)c(-c2c(OC)c(N=[N+]=[N-])cc(OC)c2OC)c1OC
InChIInChI=1S/C18H20N6O6/c1-25-11-7-9(21-23-19)15(27-3)13(17(11)29-5)14-16(28-4)10(22-24-20)8-12(26-2)18(14)30-6/h7-8H,1-6H3
InChIKeyJXDWYAIRFWMTHJ-UHFFFAOYSA-N
XLogP5.29
TPSA152.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene?
The IUPAC name of 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene (CID 102053162) is 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene.
What is the SMILES notation for 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene?
The canonical SMILES for 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene is COc1cc(N=[N+]=[N-])c(OC)c(-c2c(OC)c(N=[N+]=[N-])cc(OC)c2OC)c1OC.
What is the InChIKey of 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene?
The InChIKey is JXDWYAIRFWMTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O6/c1-25-11-7-9(21-23-19)15(27-3)13(17(11)29-5)14-16(28-4)10(22-24-20)8-12(26-2)18(14)30-6/h7-8H,1-6H3.
What are the key properties of 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene?
1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene has a molecular weight of 416.39 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-(3-azido-2,5,6-trimethoxyphenyl)-2,4,5-trimethoxybenzene is sourced from PubChem (CID 102053162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).