trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium

C35H44NO5+ — CID 10212055

About trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium

trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium (PubChem CID 10212055) has the molecular formula C35H44NO5+ and a molecular weight of 558.74 g/mol. Its IUPAC name is trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium.

Molecular Properties

• Compound Name: trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium
• PubChem CID: 10212055
• Molecular Formula: C35H44NO5+
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.32
• IUPAC Name: trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium
• SMILES: C[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc2c(c1)C(=O)CC(c1ccccc1)O2
• InChI: InChI=1S/C35H44NO5/c1-36(2,3)31(24-27-16-10-8-11-17-27)35(38)40-23-15-7-5-4-6-14-22-39-29-20-21-33-30(25-29)32(37)26-34(41-33)28-18-12-9-13-19-28/h8-13,16-21,25,31,34H,4-7,14-15,22-24,26H2,1-3H3/q+1
• InChIKey: HWTWIMYPKBPBHS-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium?

The IUPAC name of trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium (CID 10212055) is trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium.

What is the SMILES notation for trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium?

The canonical SMILES for trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium is C[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc2c(c1)C(=O)CC(c1ccccc1)O2.

What is the InChIKey of trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium?

The InChIKey is HWTWIMYPKBPBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44NO5/c1-36(2,3)31(24-27-16-10-8-11-17-27)35(38)40-23-15-7-5-4-6-14-22-39-29-20-21-33-30(25-29)32(37)26-34(41-33)28-18-12-9-13-19-28/h8-13,16-21,25,31,34H,4-7,14-15,22-24,26H2,1-3H3/q+1.

What are the key properties of trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium?

trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium has a molecular weight of 558.74 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium is sourced from PubChem (CID 10212055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).