2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C19H29N3O4 — CID 71717130

IUPAC2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN=[N+]=[N-])=C(C)C1=O
InChIInChI=1S/C19H29N3O4/c1-14-15(17(24)19(26-3)18(25-2)16(14)23)12-10-8-6-4-5-7-9-11-13-21-22-20/h4-13H2,1-3H3
InChIKeyBRXUEZQLZCLVIO-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.78
Rot. Bonds13

About 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 71717130) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID71717130
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN=[N+]=[N-])=C(C)C1=O
InChIInChI=1S/C19H29N3O4/c1-14-15(17(24)19(26-3)18(25-2)16(14)23)12-10-8-6-4-5-7-9-11-13-21-22-20/h4-13H2,1-3H3
InChIKeyBRXUEZQLZCLVIO-UHFFFAOYSA-N
XLogP4.78
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 71717130) is 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCN=[N+]=[N-])=C(C)C1=O.
What is the InChIKey of 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BRXUEZQLZCLVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-14-15(17(24)19(26-3)18(25-2)16(14)23)12-10-8-6-4-5-7-9-11-13-21-22-20/h4-13H2,1-3H3.
What are the key properties of 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 363.46 g/mol, XLogP of 4.78, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71717130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).