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

C25H29N2O2SSi+ — CID 86268699

IUPAC[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCc1cc(C(=O)O)sc1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C25H28N2O2SSi/c1-15-12-20(25(28)29)30-24(15)23-18-10-8-16(26(2)3)13-21(18)31(6,7)22-14-17(27(4)5)9-11-19(22)23/h8-14H,1-7H3/p+1
InChIKeyUYWULYXWKYQNQH-UHFFFAOYSA-O
MW449.67 g/mol
LogP4.30
Rot. Bonds3

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

[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 86268699) has the molecular formula C25H29N2O2SSi+ and a molecular weight of 449.67 g/mol. Its IUPAC name is [10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID86268699
Molecular FormulaC25H29N2O2SSi+
Molecular Weight449.67 g/mol
Exact Mass449.17
IUPAC Name[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCc1cc(C(=O)O)sc1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C25H28N2O2SSi/c1-15-12-20(25(28)29)30-24(15)23-18-10-8-16(26(2)3)13-21(18)31(6,7)22-14-17(27(4)5)9-11-19(22)23/h8-14H,1-7H3/p+1
InChIKeyUYWULYXWKYQNQH-UHFFFAOYSA-O
XLogP4.30
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 86268699) is [10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is Cc1cc(C(=O)O)sc1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21.
What is the InChIKey of [10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is UYWULYXWKYQNQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O2SSi/c1-15-12-20(25(28)29)30-24(15)23-18-10-8-16(26(2)3)13-21(18)31(6,7)22-14-17(27(4)5)9-11-19(22)23/h8-14H,1-7H3/p+1.
What are the key properties of [10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 449.67 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86268699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).