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

C30H41N2O13P3 — CID 87736477

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

[11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate (PubChem CID 87736477) has the molecular formula C30H41N2O13P3 and a molecular weight of 730.58 g/mol. Its IUPAC name is [11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate
• PubChem CID: 87736477
• Molecular Formula: C30H41N2O13P3
• Molecular Weight: 730.58 g/mol
• Exact Mass: 730.18
• IUPAC Name: [11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate
• SMILES: CCN1c2c(OP(=O)(O)O)cccc2C(=O)N(CC=C(C)CCC=C(C)CCC=C(C)C)c2cc(OP(=O)(O)O)cc(OP(=O)(O)O)c21
• InChI: InChI=1S/C30H41N2O13P3/c1-6-31-28-24(14-9-15-26(28)44-47(37,38)39)30(33)32(17-16-22(5)13-8-12-21(4)11-7-10-20(2)3)25-18-23(43-46(34,35)36)19-27(29(25)31)45-48(40,41)42/h9-10,12,14-16,18-19H,6-8,11,13,17H2,1-5H3,(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)
• InChIKey: SLAKJTQBWOBGNN-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 223.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.58
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate (CID 87736477) is [11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate.

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

The canonical SMILES for [11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate is CCN1c2c(OP(=O)(O)O)cccc2C(=O)N(CC=C(C)CCC=C(C)CCC=C(C)C)c2cc(OP(=O)(O)O)cc(OP(=O)(O)O)c21.

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

The InChIKey is SLAKJTQBWOBGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N2O13P3/c1-6-31-28-24(14-9-15-26(28)44-47(37,38)39)30(33)32(17-16-22(5)13-8-12-21(4)11-7-10-20(2)3)25-18-23(43-46(34,35)36)19-27(29(25)31)45-48(40,41)42/h9-10,12,14-16,18-19H,6-8,11,13,17H2,1-5H3,(H2,34,35,36)(H2,37,38,39)(H2,40,41,42).

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

[11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate has a molecular weight of 730.58 g/mol, XLogP of 6.64, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate is sourced from PubChem (CID 87736477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).