2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium

C29H45N2O7+ — CID 90728437

About 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium

2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium (PubChem CID 90728437) has the molecular formula C29H45N2O7+ and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium
• PubChem CID: 90728437
• Molecular Formula: C29H45N2O7+
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.32
• IUPAC Name: 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium
• SMILES: CCc1cccc(CC)c1-n1c(O)c(C)c(CC(CC(C)C(=O)OCC[N+](C)(C)C)C(=O)OCCO)c1O
• InChI: InChI=1S/C29H44N2O7/c1-8-21-11-10-12-22(9-2)25(21)30-26(33)20(4)24(27(30)34)18-23(29(36)38-16-14-32)17-19(3)28(35)37-15-13-31(5,6)7/h10-12,19,23,32H,8-9,13-18H2,1-7H3,(H-,33,34)/p+1
• InChIKey: ZNIAZHDEXYKWKR-UHFFFAOYSA-O
• XLogP: 3.29
• TPSA: 118.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium (CID 90728437) is 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium is CCc1cccc(CC)c1-n1c(O)c(C)c(CC(CC(C)C(=O)OCC[N+](C)(C)C)C(=O)OCCO)c1O.

What is the InChIKey of 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium?

The InChIKey is ZNIAZHDEXYKWKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H44N2O7/c1-8-21-11-10-12-22(9-2)25(21)30-26(33)20(4)24(27(30)34)18-23(29(36)38-16-14-32)17-19(3)28(35)37-15-13-31(5,6)7/h10-12,19,23,32H,8-9,13-18H2,1-7H3,(H-,33,34)/p+1.

What are the key properties of 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium?

2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium has a molecular weight of 533.69 g/mol, XLogP of 3.29, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 90728437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).