[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C29H30N3O6SSi+ — CID 86267266

IUPAC[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-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)ON2C(=O)CCC2=O)sc1C(=O)O
InChIInChI=1S/C29H29N3O6SSi/c1-30(2)16-7-9-18-22(13-16)40(5,6)23-14-17(31(3)4)8-10-19(23)26(18)20-15-21(39-27(20)28(35)36)29(37)38-32-24(33)11-12-25(32)34/h7-10,13-15H,11-12H2,1-6H3/p+1
InChIKeyGGLZIYOFGJRATQ-UHFFFAOYSA-O
MW576.73 g/mol
LogP3.21
Rot. Bonds5

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

[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 86267266) has the molecular formula C29H30N3O6SSi+ and a molecular weight of 576.73 g/mol. Its IUPAC name is [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID86267266
Molecular FormulaC29H30N3O6SSi+
Molecular Weight576.73 g/mol
Exact Mass576.16
IUPAC Name[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-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)ON2C(=O)CCC2=O)sc1C(=O)O
InChIInChI=1S/C29H29N3O6SSi/c1-30(2)16-7-9-18-22(13-16)40(5,6)23-14-17(31(3)4)8-10-19(23)26(18)20-15-21(39-27(20)28(35)36)29(37)38-32-24(33)11-12-25(32)34/h7-10,13-15H,11-12H2,1-6H3/p+1
InChIKeyGGLZIYOFGJRATQ-UHFFFAOYSA-O
XLogP3.21
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'phthalimide', '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-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 86267266) is [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-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)ON2C(=O)CCC2=O)sc1C(=O)O.
What is the InChIKey of [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is GGLZIYOFGJRATQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N3O6SSi/c1-30(2)16-7-9-18-22(13-16)40(5,6)23-14-17(31(3)4)8-10-19(23)26(18)20-15-21(39-27(20)28(35)36)29(37)38-32-24(33)11-12-25(32)34/h7-10,13-15H,11-12H2,1-6H3/p+1.
What are the key properties of [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 576.73 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylthiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86267266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).