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

C40H46BrNO4 — CID 70125862

IUPAC8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCCCCCCc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2ccccc2c1=O.[Br-]
InChIInChI=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
InChIKeySQOKWMQDJHWQDW-UHFFFAOYSA-M
MW684.72 g/mol
LogP6.21
Rot. Bonds16

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 Name8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide
PubChem CID70125862
Molecular FormulaC40H46BrNO4
Molecular Weight684.72 g/mol
Exact Mass683.26
IUPAC Name8-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxochromen-3-yl]octyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCCCCCCc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2ccccc2c1=O.[Br-]
InChIInChI=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
InChIKeySQOKWMQDJHWQDW-UHFFFAOYSA-M
XLogP6.21
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).