4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid

C29H33N2O2SSi+ — CID 86269109

IUPAC4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid
SMILESCc1c(C2=C3C=CC(=[N+]4CCCC4)C=C3[Si](C)(C)c3cc(N4CCCC4)ccc32)csc1C(=O)O
InChIInChI=1S/C29H32N2O2SSi/c1-19-24(18-34-28(19)29(32)33)27-22-10-8-20(30-12-4-5-13-30)16-25(22)35(2,3)26-17-21(9-11-23(26)27)31-14-6-7-15-31/h8-11,16-18H,4-7,12-15H2,1-3H3/p+1
InChIKeyHPRBGCVQBDCMCY-UHFFFAOYSA-O
MW501.75 g/mol
LogP5.37
Rot. Bonds3

About 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid

4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid (PubChem CID 86269109) has the molecular formula C29H33N2O2SSi+ and a molecular weight of 501.75 g/mol. Its IUPAC name is 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid
PubChem CID86269109
Molecular FormulaC29H33N2O2SSi+
Molecular Weight501.75 g/mol
Exact Mass501.20
IUPAC Name4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid
SMILESCc1c(C2=C3C=CC(=[N+]4CCCC4)C=C3[Si](C)(C)c3cc(N4CCCC4)ccc32)csc1C(=O)O
InChIInChI=1S/C29H32N2O2SSi/c1-19-24(18-34-28(19)29(32)33)27-22-10-8-20(30-12-4-5-13-30)16-25(22)35(2,3)26-17-21(9-11-23(26)27)31-14-6-7-15-31/h8-11,16-18H,4-7,12-15H2,1-3H3/p+1
InChIKeyHPRBGCVQBDCMCY-UHFFFAOYSA-O
XLogP5.37
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 55.37
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid (CID 86269109) is 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid is Cc1c(C2=C3C=CC(=[N+]4CCCC4)C=C3[Si](C)(C)c3cc(N4CCCC4)ccc32)csc1C(=O)O.
What is the InChIKey of 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid?
The InChIKey is HPRBGCVQBDCMCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N2O2SSi/c1-19-24(18-34-28(19)29(32)33)27-22-10-8-20(30-12-4-5-13-30)16-25(22)35(2,3)26-17-21(9-11-23(26)27)31-14-6-7-15-31/h8-11,16-18H,4-7,12-15H2,1-3H3/p+1.
What are the key properties of 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid?
4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid has a molecular weight of 501.75 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 86269109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).