bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium

C41H51BNO3+ — CID 159011377

IUPACbis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium
SMILESCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.CCCC[n+]1cccc2ccccc21
InChIInChI=1S/C28H35BO3.C13H16N/c1-5-6-7-28(24-12-18-27(32-4)19-13-24)29(20-22-8-14-25(30-2)15-9-22)21-23-10-16-26(31-3)17-11-23;1-2-3-10-14-11-6-8-12-7-4-5-9-13(12)14/h8-19,28H,5-7,20-21H2,1-4H3;4-9,11H,2-3,10H2,1H3/q;+1
InChIKeyJSNLKXCYAPOIKG-UHFFFAOYSA-N
MW616.68 g/mol
LogP9.51
Rot. Bonds15

About bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium

bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium (PubChem CID 159011377) has the molecular formula C41H51BNO3+ and a molecular weight of 616.68 g/mol. Its IUPAC name is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium.

Molecular Properties

Compound Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium
PubChem CID159011377
Molecular FormulaC41H51BNO3+
Molecular Weight616.68 g/mol
Exact Mass616.40
IUPAC Namebis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium
SMILESCCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.CCCC[n+]1cccc2ccccc21
InChIInChI=1S/C28H35BO3.C13H16N/c1-5-6-7-28(24-12-18-27(32-4)19-13-24)29(20-22-8-14-25(30-2)15-9-22)21-23-10-16-26(31-3)17-11-23;1-2-3-10-14-11-6-8-12-7-4-5-9-13(12)14/h8-19,28H,5-7,20-21H2,1-4H3;4-9,11H,2-3,10H2,1H3/q;+1
InChIKeyJSNLKXCYAPOIKG-UHFFFAOYSA-N
XLogP9.51
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-methylpyridin-1-ium
CID 161301636
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;1-ethylpyridin-1-ium
CID 159032138
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium
CID 67597402
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium
CID 159311622
6-methoxy-1-propylquinolin-1-ium
CID 782024
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
CID 72721562
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
CID 13422438
CID 13422438

Frequently Asked Questions

What is the IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium?
The IUPAC name of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium (CID 159011377) is bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium.
What is the SMILES notation for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium?
The canonical SMILES for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium is CCCCC(B(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1ccc(OC)cc1.CCCC[n+]1cccc2ccccc21.
What is the InChIKey of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium?
The InChIKey is JSNLKXCYAPOIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BO3.C13H16N/c1-5-6-7-28(24-12-18-27(32-4)19-13-24)29(20-22-8-14-25(30-2)15-9-22)21-23-10-16-26(31-3)17-11-23;1-2-3-10-14-11-6-8-12-7-4-5-9-13(12)14/h8-19,28H,5-7,20-21H2,1-4H3;4-9,11H,2-3,10H2,1H3/q;+1.
What are the key properties of bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium?
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium has a molecular weight of 616.68 g/mol, XLogP of 9.51, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium is sourced from PubChem (CID 159011377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).