3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate

C29H28N2O4Si — CID 140772579

IUPAC3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)[O-])ccc2C(=O)O)c2ccc(N3CCC3)cc21
InChIInChI=1S/C29H28N2O4Si/c1-36(2)25-16-19(30-11-3-12-30)6-9-22(25)27(23-10-7-20(17-26(23)36)31-13-4-14-31)24-15-18(28(32)33)5-8-21(24)29(34)35/h5-10,15-17H,3-4,11-14H2,1-2H3,(H-,32,33,34,35)
InChIKeyYIPCOENULPIGPZ-UHFFFAOYSA-N
MW496.64 g/mol
LogP2.58
Rot. Bonds4

About 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate

3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate (PubChem CID 140772579) has the molecular formula C29H28N2O4Si and a molecular weight of 496.64 g/mol. Its IUPAC name is 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate.

Molecular Properties

Compound Name3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate
PubChem CID140772579
Molecular FormulaC29H28N2O4Si
Molecular Weight496.64 g/mol
Exact Mass496.18
IUPAC Name3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)[O-])ccc2C(=O)O)c2ccc(N3CCC3)cc21
InChIInChI=1S/C29H28N2O4Si/c1-36(2)25-16-19(30-11-3-12-30)6-9-22(25)27(23-10-7-20(17-26(23)36)31-13-4-14-31)24-15-18(28(32)33)5-8-21(24)29(34)35/h5-10,15-17H,3-4,11-14H2,1-2H3,(H-,32,33,34,35)
InChIKeyYIPCOENULPIGPZ-UHFFFAOYSA-N
XLogP2.58
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.58
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate
CID 86269315
2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
CID 162450264
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-isocyanobenzoic acid
CID 157493029
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-methoxycarbonylbenzoic acid
CID 162450135
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate
CID 162450191
2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate
CID 162450172
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate
CID 157360313
4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide
CID 86267672
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid
CID 169322722
N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide
CID 158964523
4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 90446133
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoate
CID 172837112

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate?
The IUPAC name of 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate (CID 140772579) is 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate.
What is the SMILES notation for 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate?
The canonical SMILES for 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate is C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)[O-])ccc2C(=O)O)c2ccc(N3CCC3)cc21.
What is the InChIKey of 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate?
The InChIKey is YIPCOENULPIGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4Si/c1-36(2)25-16-19(30-11-3-12-30)6-9-22(25)27(23-10-7-20(17-26(23)36)31-13-4-14-31)24-15-18(28(32)33)5-8-21(24)29(34)35/h5-10,15-17H,3-4,11-14H2,1-2H3,(H-,32,33,34,35).
What are the key properties of 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate?
3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate has a molecular weight of 496.64 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate is sourced from PubChem (CID 140772579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).