1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid

C30H36N3O7P — CID 88694614

About 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid

1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid (PubChem CID 88694614) has the molecular formula C30H36N3O7P and a molecular weight of 581.61 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
• PubChem CID: 88694614
• Molecular Formula: C30H36N3O7P
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.23
• IUPAC Name: 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
• SMILES: C=CCOP(=O)(OCC=C)C1=C(C)N(CCN(C)Cc2ccccc2)C(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C30H36N3O7P/c1-6-19-39-41(38,40-20-7-2)29-23(4)32(18-17-31(5)21-24-13-9-8-10-14-24)22(3)27(30(34)35)28(29)25-15-11-12-16-26(25)33(36)37/h6-16,28H,1-2,17-21H2,3-5H3,(H,34,35)
• InChIKey: VYGMEVYOSBFJMG-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid?

The IUPAC name of 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid (CID 88694614) is 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid?

The canonical SMILES for 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid is C=CCOP(=O)(OCC=C)C1=C(C)N(CCN(C)Cc2ccccc2)C(C)=C(C(=O)O)C1c1ccccc1[N+](=O)[O-].

What is the InChIKey of 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid?

The InChIKey is VYGMEVYOSBFJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N3O7P/c1-6-19-39-41(38,40-20-7-2)29-23(4)32(18-17-31(5)21-24-13-9-8-10-14-24)22(3)27(30(34)35)28(29)25-15-11-12-16-26(25)33(36)37/h6-16,28H,1-2,17-21H2,3-5H3,(H,34,35).

What are the key properties of 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid?

1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 581.61 g/mol, XLogP of 6.31, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl(methyl)amino]ethyl]-5-bis(prop-2-enoxy)phosphoryl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 88694614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).