[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C30H35N2O4SSi+ — CID 176584936

IUPAC[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si@@](C)(CCCSCC(=O)O)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)O
InChIInChI=1S/C30H34N2O4SSi/c1-31(2)20-11-13-24-26(17-20)38(5,16-8-15-37-19-28(33)34)27-18-21(32(3)4)12-14-25(27)29(24)22-9-6-7-10-23(22)30(35)36/h6-7,9-14,17-18H,8,15-16,19H2,1-5H3,(H-,33,34,35,36)/p+1
InChIKeyHJXZNWXBPSFREG-UHFFFAOYSA-O
MW547.77 g/mol
LogP4.51
Rot. Bonds9

About [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 176584936) has the molecular formula C30H35N2O4SSi+ and a molecular weight of 547.77 g/mol. Its IUPAC name is [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID176584936
Molecular FormulaC30H35N2O4SSi+
Molecular Weight547.77 g/mol
Exact Mass547.21
IUPAC Name[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si@@](C)(CCCSCC(=O)O)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)O
InChIInChI=1S/C30H34N2O4SSi/c1-31(2)20-11-13-24-26(17-20)38(5,16-8-15-37-19-28(33)34)27-18-21(32(3)4)12-14-25(27)29(24)22-9-6-7-10-23(22)30(35)36/h6-7,9-14,17-18H,8,15-16,19H2,1-5H3,(H-,33,34,35,36)/p+1
InChIKeyHJXZNWXBPSFREG-UHFFFAOYSA-O
XLogP4.51
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.77
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate
CID 176584925
[10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 153402255
[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 159202315
[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71509947
[10-[2-(bromomethyl)phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 123825743
[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 175876291
4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
CID 153280603
[10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86270299
[7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 159202314
[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86268699
[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71510224
[10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 155760899

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 176584936) is [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)[Si@@](C)(CCCSCC(=O)O)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)O.
What is the InChIKey of [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is HJXZNWXBPSFREG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34N2O4SSi/c1-31(2)20-11-13-24-26(17-20)38(5,16-8-15-37-19-28(33)34)27-18-21(32(3)4)12-14-25(27)29(24)22-9-6-7-10-23(22)30(35)36/h6-7,9-14,17-18H,8,15-16,19H2,1-5H3,(H-,33,34,35,36)/p+1.
What are the key properties of [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 547.77 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 176584936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).