[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C38H53N2O6S2Si+ — CID 159202315

IUPAC[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCOCCOCCSCC[Si]1(CCSCCOCCOC)C2=CC(=[N+](C)C)C=CC2=C(c2ccccc2C(=O)O)c2ccc(N(C)C)cc21
InChIInChI=1S/C38H52N2O6S2Si/c1-39(2)29-11-13-33-35(27-29)49(25-23-47-21-19-45-17-15-43-5,26-24-48-22-20-46-18-16-44-6)36-28-30(40(3)4)12-14-34(36)37(33)31-9-7-8-10-32(31)38(41)42/h7-14,27-28H,15-26H2,1-6H3/p+1
InChIKeyCPOMQHIUDRKFTE-UHFFFAOYSA-O
MW726.07 g/mol
LogP5.46
Rot. Bonds21

About [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 159202315) has the molecular formula C38H53N2O6S2Si+ and a molecular weight of 726.07 g/mol. Its IUPAC name is [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID159202315
Molecular FormulaC38H53N2O6S2Si+
Molecular Weight726.07 g/mol
Exact Mass725.31
IUPAC Name[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCOCCOCCSCC[Si]1(CCSCCOCCOC)C2=CC(=[N+](C)C)C=CC2=C(c2ccccc2C(=O)O)c2ccc(N(C)C)cc21
InChIInChI=1S/C38H52N2O6S2Si/c1-39(2)29-11-13-33-35(27-29)49(25-23-47-21-19-45-17-15-43-5,26-24-48-22-20-46-18-16-44-6)36-28-30(40(3)4)12-14-34(36)37(33)31-9-7-8-10-32(31)38(41)42/h7-14,27-28H,15-26H2,1-6H3/p+1
InChIKeyCPOMQHIUDRKFTE-UHFFFAOYSA-O
XLogP5.46
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.07
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 176584936
[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
2-[[[2-[7-(dimethylamino)-3-dimethylazaniumylidene-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]-5-[2-[2-(2-methoxyethoxymethoxymethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-10-yl]benzoyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]methyl]-5-sulfobenzenesulfonate
CID 162470866
[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 175876291
[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71509947
[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71510224
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-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 158335096
[10-[2-(bromomethyl)phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 123825743
[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86268699
[10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 155760899
4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
CID 153280603

Frequently Asked Questions

What is the IUPAC name of [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 159202315) is [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium is COCCOCCSCC[Si]1(CCSCCOCCOC)C2=CC(=[N+](C)C)C=CC2=C(c2ccccc2C(=O)O)c2ccc(N(C)C)cc21.
What is the InChIKey of [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is CPOMQHIUDRKFTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H52N2O6S2Si/c1-39(2)29-11-13-33-35(27-29)49(25-23-47-21-19-45-17-15-43-5,26-24-48-22-20-46-18-16-44-6)36-28-30(40(3)4)12-14-34(36)37(33)31-9-7-8-10-32(31)38(41)42/h7-14,27-28H,15-26H2,1-6H3/p+1.
What are the key properties of [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 726.07 g/mol, XLogP of 5.46, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 159202315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).