8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide

C40H46BrNO4 — CID 70125862

About 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide

8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide (PubChem CID 70125862) has the molecular formula C40H46BrNO4 and a molecular weight of 684.72 g/mol. Its IUPAC name is 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide.

Molecular Properties

• Compound Name: 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide
• PubChem CID: 70125862
• Molecular Formula: C40H46BrNO4
• Molecular Weight: 684.72 g/mol
• Exact Mass: 683.26
• IUPAC Name: 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide
• SMILES: C[N+](C)(C)CCCCCCCCc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2ccccc2c1=O.[Br-]
• InChI: InChI=1S/C40H46NO4.BrH/c1-41(2,3)27-17-7-5-4-6-14-23-35-39(42)34-22-15-16-24-36(34)45-40(35)33-25-26-37(43-29-31-18-10-8-11-19-31)38(28-33)44-30-32-20-12-9-13-21-32;/h8-13,15-16,18-22,24-26,28H,4-7,14,17,23,27,29-30H2,1-3H3;1H/q+1;/p-1
• InChIKey: SQOKWMQDJHWQDW-UHFFFAOYSA-M
• XLogP: 6.21
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.72
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide?

The IUPAC name of 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide (CID 70125862) is 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide.

What is the SMILES notation for 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide?

The canonical SMILES for 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide is C[N+](C)(C)CCCCCCCCc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2ccccc2c1=O.[Br-].

What is the InChIKey of 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide?

The InChIKey is SQOKWMQDJHWQDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H46NO4.BrH/c1-41(2,3)27-17-7-5-4-6-14-23-35-39(42)34-22-15-16-24-36(34)45-40(35)33-25-26-37(43-29-31-18-10-8-11-19-31)38(28-33)44-30-32-20-12-9-13-21-32;/h8-13,15-16,18-22,24-26,28H,4-7,14,17,23,27,29-30H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide?

8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide has a molecular weight of 684.72 g/mol, XLogP of 6.21, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide is sourced from PubChem (CID 70125862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).