6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide

C35H34BrO3P — CID 71461141

IUPAC6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
SMILESCC1=C(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C35H34O3P.BrH/c1-27-33(36)31-23-13-14-24-32(31)34(37)35(27)38-25-15-2-3-16-26-39(28-17-7-4-8-18-28,29-19-9-5-10-20-29)30-21-11-6-12-22-30;/h4-14,17-24H,2-3,15-16,25-26H2,1H3;1H/q+1;/p-1
InChIKeyKJZNHNWNEZBUKT-UHFFFAOYSA-M
MW613.53 g/mol
LogP3.91
Rot. Bonds11

About 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide

6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide (PubChem CID 71461141) has the molecular formula C35H34BrO3P and a molecular weight of 613.53 g/mol. Its IUPAC name is 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
PubChem CID71461141
Molecular FormulaC35H34BrO3P
Molecular Weight613.53 g/mol
Exact Mass612.14
IUPAC Name6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
SMILESCC1=C(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C35H34O3P.BrH/c1-27-33(36)31-23-13-14-24-32(31)34(37)35(27)38-25-15-2-3-16-26-39(28-17-7-4-8-18-28,29-19-9-5-10-20-29)30-21-11-6-12-22-30;/h4-14,17-24H,2-3,15-16,25-26H2,1H3;1H/q+1;/p-1
InChIKeyKJZNHNWNEZBUKT-UHFFFAOYSA-M
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide?
The IUPAC name of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide (CID 71461141) is 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide.
What is the SMILES notation for 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide?
The canonical SMILES for 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide is CC1=C(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O.[Br-].
What is the InChIKey of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide?
The InChIKey is KJZNHNWNEZBUKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H34O3P.BrH/c1-27-33(36)31-23-13-14-24-32(31)34(37)35(27)38-25-15-2-3-16-26-39(28-17-7-4-8-18-28,29-19-9-5-10-20-29)30-21-11-6-12-22-30;/h4-14,17-24H,2-3,15-16,25-26H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide?
6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide has a molecular weight of 613.53 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide is sourced from PubChem (CID 71461141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).