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

C60H82N4O20S4Si — CID 162470866

IUPAC2-[[[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
SMILESCOCCOCCSCC[Si]1(CCSCCOCOCOCCOC)C2=CC(=[N+](C)C)C=CC2=C(c2ccccc2C(=O)N(CCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])c2ccc(N(C)C)cc21
InChIInChI=1S/C60H82N4O20S4Si/c1-61(2)46-12-15-51-54(39-46)89(37-35-85-33-31-80-25-23-75-5,38-36-86-34-32-82-44-83-43-81-26-24-76-6)55-40-47(62(3)4)13-16-52(55)59(51)49-9-7-8-10-50(49)60(68)63(42-45-11-14-48(87(69,70)71)41-53(45)88(72,73)74)20-22-78-28-30-79-29-27-77-21-19-58(67)84-64-56(65)17-18-57(64)66/h7-16,39-41H,17-38,42-44H2,1-6H3,(H-,69,70,71,72,73,74)
InChIKeyMUACOSYXTMHIHA-UHFFFAOYSA-N
MW1335.68 g/mol
LogP4.55
Rot. Bonds42

About 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

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 (PubChem CID 162470866) has the molecular formula C60H82N4O20S4Si and a molecular weight of 1335.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[[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
PubChem CID162470866
Molecular FormulaC60H82N4O20S4Si
Molecular Weight1335.68 g/mol
Exact Mass1334.42
IUPAC Name2-[[[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
SMILESCOCCOCCSCC[Si]1(CCSCCOCOCOCCOC)C2=CC(=[N+](C)C)C=CC2=C(c2ccccc2C(=O)N(CCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])c2ccc(N(C)C)cc21
InChIInChI=1S/C60H82N4O20S4Si/c1-61(2)46-12-15-51-54(39-46)89(37-35-85-33-31-80-25-23-75-5,38-36-86-34-32-82-44-83-43-81-26-24-76-6)55-40-47(62(3)4)13-16-52(55)59(51)49-9-7-8-10-50(49)60(68)63(42-45-11-14-48(87(69,70)71)41-53(45)88(72,73)74)20-22-78-28-30-79-29-27-77-21-19-58(67)84-64-56(65)17-18-57(64)66/h7-16,39-41H,17-38,42-44H2,1-6H3,(H-,69,70,71,72,73,74)
InChIKeyMUACOSYXTMHIHA-UHFFFAOYSA-N
XLogP4.55
TPSA284.88 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds42
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.68
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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-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-[(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
[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
[7-(dimethylamino)-5,5-dimethyl-10-[2-[methyl(4-oxopentyl)carbamoyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium;2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]-N-methyl-N-(4-oxopentyl)benzamide;[7-(dimethylamino)-10-[2-[[5-(2,5-dioxocyclopentyl)-4-oxopentyl]-methylcarbamoyl]phenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoate
CID 158883604
[10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86269522
[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 176584936
[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
[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 123350482
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCCSCC[Si]1(CCSCCOCOCOCCOC)C2=CC(=[N+](C)C)C=CC2=C(c2ccccc2C(=O)N(CCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])c2ccc(N(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is MUACOSYXTMHIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82N4O20S4Si/c1-61(2)46-12-15-51-54(39-46)89(37-35-85-33-31-80-25-23-75-5,38-36-86-34-32-82-44-83-43-81-26-24-76-6)55-40-47(62(3)4)13-16-52(55)59(51)49-9-7-8-10-50(49)60(68)63(42-45-11-14-48(87(69,70)71)41-53(45)88(72,73)74)20-22-78-28-30-79-29-27-77-21-19-58(67)84-64-56(65)17-18-57(64)66/h7-16,39-41H,17-38,42-44H2,1-6H3,(H-,69,70,71,72,73,74).
What are the key properties of 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?
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 has a molecular weight of 1335.68 g/mol, XLogP of 4.55, 42 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162470866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).