11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate

C32H47N6O10P — CID 11505822

About 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate

11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate (PubChem CID 11505822) has the molecular formula C32H47N6O10P and a molecular weight of 706.73 g/mol. Its IUPAC name is 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate.

Molecular Properties

• Compound Name: 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate
• PubChem CID: 11505822
• Molecular Formula: C32H47N6O10P
• Molecular Weight: 706.73 g/mol
• Exact Mass: 706.31
• IUPAC Name: 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate
• SMILES: CCOP(=O)(CCCCCCCCCCCOC(=O)NCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H47N6O10P/c1-2-46-49(44,47-27-18-16-26(17-19-27)37(40)41)25-15-11-7-5-3-4-6-10-14-24-45-32(39)34-23-13-9-8-12-22-33-28-20-21-29(38(42)43)31-30(28)35-48-36-31/h16-21,33H,2-15,22-25H2,1H3,(H,34,39)
• InChIKey: NPKVRQXURXVCKW-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 211.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.73
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate?

The IUPAC name of 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate (CID 11505822) is 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate.

What is the SMILES notation for 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate?

The canonical SMILES for 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate is CCOP(=O)(CCCCCCCCCCCOC(=O)NCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate?

The InChIKey is NPKVRQXURXVCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N6O10P/c1-2-46-49(44,47-27-18-16-26(17-19-27)37(40)41)25-15-11-7-5-3-4-6-10-14-24-45-32(39)34-23-13-9-8-12-22-33-28-20-21-29(38(42)43)31-30(28)35-48-36-31/h16-21,33H,2-15,22-25H2,1H3,(H,34,39).

What are the key properties of 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate?

11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate has a molecular weight of 706.73 g/mol, XLogP of 8.56, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[ethoxy-(4-nitrophenoxy)phosphoryl]undecyl N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]carbamate is sourced from PubChem (CID 11505822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).