[2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide

C46H54BNOS — CID 12014330

IUPAC[2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide
SMILESCCCC[N+](CCCC)(CCCC)CC(=O)c1cc2ccccc2s1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C22H34NOS/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4-7-14-23(15-8-5-2,16-9-6-3)18-20(24)22-17-19-12-10-11-13-21(19)25-22/h1-20H;10-13,17H,4-9,14-16,18H2,1-3H3/q-1;+1
InChIKeyJKMQJZIWGCMAFO-UHFFFAOYSA-N
MW679.82 g/mol
LogP9.37
Rot. Bonds16

About [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide

[2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide (PubChem CID 12014330) has the molecular formula C46H54BNOS and a molecular weight of 679.82 g/mol. Its IUPAC name is [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide.

Molecular Properties

Compound Name[2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide
PubChem CID12014330
Molecular FormulaC46H54BNOS
Molecular Weight679.82 g/mol
Exact Mass679.40
IUPAC Name[2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide
SMILESCCCC[N+](CCCC)(CCCC)CC(=O)c1cc2ccccc2s1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C22H34NOS/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4-7-14-23(15-8-5-2,16-9-6-3)18-20(24)22-17-19-12-10-11-13-21(19)25-22/h1-20H;10-13,17H,4-9,14-16,18H2,1-3H3/q-1;+1
InChIKeyJKMQJZIWGCMAFO-UHFFFAOYSA-N
XLogP9.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide
CID 158433044
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965164
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
N-(1-aminohexan-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119665559
[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
bis(1-benzothiophen-2-yl)methanone
CID 5330534
(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid
CID 114910198
1-(1-benzothiophen-2-yl)-2-pyridin-2-ylethanone
CID 61407072
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide?
The IUPAC name of [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide (CID 12014330) is [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide.
What is the SMILES notation for [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide?
The canonical SMILES for [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide is CCCC[N+](CCCC)(CCCC)CC(=O)c1cc2ccccc2s1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide?
The InChIKey is JKMQJZIWGCMAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C22H34NOS/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-4-7-14-23(15-8-5-2,16-9-6-3)18-20(24)22-17-19-12-10-11-13-21(19)25-22/h1-20H;10-13,17H,4-9,14-16,18H2,1-3H3/q-1;+1.
What are the key properties of [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide?
[2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide has a molecular weight of 679.82 g/mol, XLogP of 9.37, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide is sourced from PubChem (CID 12014330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).