2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride

C31H52ClN2O7P — CID 44612528

About 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride

2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride (PubChem CID 44612528) has the molecular formula C31H52ClN2O7P and a molecular weight of 631.19 g/mol. Its IUPAC name is 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride.

Molecular Properties

• Compound Name: 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride
• PubChem CID: 44612528
• Molecular Formula: C31H52ClN2O7P
• Molecular Weight: 631.19 g/mol
• Exact Mass: 630.32
• IUPAC Name: 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cc2c(C)cc(=O)oc2cc1OP(=O)(O)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C31H51N2O7P.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)32-27-23-26-25(2)22-31(35)39-28(26)24-29(27)40-41(36,37)38-21-20-33(3,4)5;/h22-24H,6-21H2,1-5H3,(H-,32,34,36,37);1H
• InChIKey: OSABGRRIACLBDJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 115.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.19
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride?

The IUPAC name of 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride (CID 44612528) is 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride.

What is the SMILES notation for 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride?

The canonical SMILES for 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride is CCCCCCCCCCCCCCCC(=O)Nc1cc2c(C)cc(=O)oc2cc1OP(=O)(O)OCC[N+](C)(C)C.[Cl-].

What is the InChIKey of 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride?

The InChIKey is OSABGRRIACLBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N2O7P.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)32-27-23-26-25(2)22-31(35)39-28(26)24-29(27)40-41(36,37)38-21-20-33(3,4)5;/h22-24H,6-21H2,1-5H3,(H-,32,34,36,37);1H.

What are the key properties of 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride?

2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride has a molecular weight of 631.19 g/mol, XLogP of 4.73, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride is sourced from PubChem (CID 44612528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).