azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate

C28H41N4O7P — CID 173148292

About azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate

azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate (PubChem CID 173148292) has the molecular formula C28H41N4O7P and a molecular weight of 576.63 g/mol. Its IUPAC name is azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate
• PubChem CID: 173148292
• Molecular Formula: C28H41N4O7P
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.27
• IUPAC Name: azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(OP(=O)(O)O)cc(O)cc21.N.N
• InChI: InChI=1S/C28H35N2O7P.2H3N/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(37-38(34,35)36)27(23)29-26-22(28(30)33)12-7-13-24(26)32;;/h7-8,10,12-14,16-17,29,31-32H,5-6,9,11,15H2,1-4H3,(H2,34,35,36);2*1H3
• InChIKey: HLEXLKWEXGXQDT-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 209.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate?

The IUPAC name of azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate (CID 173148292) is azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate.

What is the SMILES notation for azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate?

The canonical SMILES for azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate is CC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(OP(=O)(O)O)cc(O)cc21.N.N.

What is the InChIKey of azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate?

The InChIKey is HLEXLKWEXGXQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N2O7P.2H3N/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(37-38(34,35)36)27(23)29-26-22(28(30)33)12-7-13-24(26)32;;/h7-8,10,12-14,16-17,29,31-32H,5-6,9,11,15H2,1-4H3,(H2,34,35,36);2*1H3.

What are the key properties of azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate?

azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate has a molecular weight of 576.63 g/mol, XLogP of 7.02, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate is sourced from PubChem (CID 173148292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).