4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline

C30H51N2O5P — CID 124775061

About 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline

4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline (PubChem CID 124775061) has the molecular formula C30H51N2O5P and a molecular weight of 550.72 g/mol. Its IUPAC name is 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline
• PubChem CID: 124775061
• Molecular Formula: C30H51N2O5P
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.35
• IUPAC Name: 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H51N2O5P/c1-20(2)26-15-9-22(5)17-28(26)36-38(35,37-29-18-23(6)10-16-27(29)21(3)4)30(19-32(33)34)24-11-13-25(14-12-24)31(7)8/h11-14,20-23,26-30H,9-10,15-19H2,1-8H3/t22-,23-,26-,27-,28-,29-,30-/m1/s1
• InChIKey: VFILCUMPYXSAII-OSRCPPLOSA-N
• XLogP: 8.22
• TPSA: 81.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline (CID 124775061) is 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1.

What is the InChIKey of 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline?

The InChIKey is VFILCUMPYXSAII-OSRCPPLOSA-N. The full InChI is InChI=1S/C30H51N2O5P/c1-20(2)26-15-9-22(5)17-28(26)36-38(35,37-29-18-23(6)10-16-27(29)21(3)4)30(19-32(33)34)24-11-13-25(14-12-24)31(7)8/h11-14,20-23,26-30H,9-10,15-19H2,1-8H3/t22-,23-,26-,27-,28-,29-,30-/m1/s1.

What are the key properties of 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline?

4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline has a molecular weight of 550.72 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2-nitroethyl]-N,N-dimethylaniline is sourced from PubChem (CID 124775061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).