2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate

C26H28N2O4SSi — CID 140657528

IUPAC2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate
SMILESCc1sc(C(=O)O)c(C(=O)[O-])c1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C26H28N2O4SSi/c1-14-21(23(25(29)30)24(33-14)26(31)32)22-17-10-8-15(27(2)3)12-19(17)34(6,7)20-13-16(28(4)5)9-11-18(20)22/h8-13H,1-7H3,(H-,29,30,31,32)
InChIKeyBAMGGOHYKYLBLL-UHFFFAOYSA-N
MW492.67 g/mol
LogP2.66
Rot. Bonds4

About 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate

2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate (PubChem CID 140657528) has the molecular formula C26H28N2O4SSi and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate
PubChem CID140657528
Molecular FormulaC26H28N2O4SSi
Molecular Weight492.67 g/mol
Exact Mass492.15
IUPAC Name2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate
SMILESCc1sc(C(=O)O)c(C(=O)[O-])c1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C26H28N2O4SSi/c1-14-21(23(25(29)30)24(33-14)26(31)32)22-17-10-8-15(27(2)3)12-19(17)34(6,7)20-13-16(28(4)5)9-11-18(20)22/h8-13H,1-7H3,(H-,29,30,31,32)
InChIKeyBAMGGOHYKYLBLL-UHFFFAOYSA-N
XLogP2.66
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate?
The IUPAC name of 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate (CID 140657528) is 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate?
The canonical SMILES for 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate is Cc1sc(C(=O)O)c(C(=O)[O-])c1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21.
What is the InChIKey of 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate?
The InChIKey is BAMGGOHYKYLBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4SSi/c1-14-21(23(25(29)30)24(33-14)26(31)32)22-17-10-8-15(27(2)3)12-19(17)34(6,7)20-13-16(28(4)5)9-11-18(20)22/h8-13H,1-7H3,(H-,29,30,31,32).
What are the key properties of 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate?
2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate has a molecular weight of 492.67 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 140657528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).