[10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C32H34N3O3SSi+ — CID 86268106

IUPAC[10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C32H33N3O3SSi/c1-34(2)21-12-14-23-27(16-21)40(5,6)28-17-22(35(3)4)13-15-24(28)29(23)25-18-26(39-30(25)32(37)38)31(36)33-19-20-10-8-7-9-11-20/h7-18H,19H2,1-6H3,(H-,33,36,37,38)/p+1
InChIKeyGVXQXQMFDOJNDG-UHFFFAOYSA-O
MW568.80 g/mol
LogP4.92
Rot. Bonds6

About [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 86268106) has the molecular formula C32H34N3O3SSi+ and a molecular weight of 568.80 g/mol. Its IUPAC name is [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID86268106
Molecular FormulaC32H34N3O3SSi+
Molecular Weight568.80 g/mol
Exact Mass568.21
IUPAC Name[10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C32H33N3O3SSi/c1-34(2)21-12-14-23-27(16-21)40(5,6)28-17-22(35(3)4)13-15-24(28)29(23)25-18-26(39-30(25)32(37)38)31(36)33-19-20-10-8-7-9-11-20/h7-18H,19H2,1-6H3,(H-,33,36,37,38)/p+1
InChIKeyGVXQXQMFDOJNDG-UHFFFAOYSA-O
XLogP4.92
TPSA72.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.80
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 86268106) is [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCc2ccccc2)sc1C(=O)O.
What is the InChIKey of [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is GVXQXQMFDOJNDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33N3O3SSi/c1-34(2)21-12-14-23-27(16-21)40(5,6)28-17-22(35(3)4)13-15-24(28)29(23)25-18-26(39-30(25)32(37)38)31(36)33-19-20-10-8-7-9-11-20/h7-18H,19H2,1-6H3,(H-,33,36,37,38)/p+1.
What are the key properties of [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 568.80 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[5-(benzylcarbamoyl)-2-carboxythiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86268106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).