[10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C40H47N4O7Si+ — CID 158335096

IUPAC[10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCCOCCOCCCc2ccccc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C40H46N4O7Si/c1-42(2)29-14-17-32-36(25-29)52(5,6)37-26-30(43(3)4)15-18-33(37)38(32)34-24-28(13-16-31(34)40(46)47)39(45)41-19-21-51-23-22-50-20-9-11-27-10-7-8-12-35(27)44(48)49/h7-8,10,12-18,24-26H,9,11,19-23H2,1-6H3,(H-,41,45,46,47)/p+1
InChIKeyIZKSMBPBNAMAPS-UHFFFAOYSA-O
MW723.92 g/mol
LogP5.23
Rot. Bonds15

About [10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 158335096) has the molecular formula C40H47N4O7Si+ and a molecular weight of 723.92 g/mol. Its IUPAC name is [10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID158335096
Molecular FormulaC40H47N4O7Si+
Molecular Weight723.92 g/mol
Exact Mass723.32
IUPAC Name[10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCCOCCOCCCc2ccccc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C40H46N4O7Si/c1-42(2)29-14-17-32-36(25-29)52(5,6)37-26-30(43(3)4)15-18-33(37)38(32)34-24-28(13-16-31(34)40(46)47)39(45)41-19-21-51-23-22-50-20-9-11-27-10-7-8-12-35(27)44(48)49/h7-8,10,12-18,24-26H,9,11,19-23H2,1-6H3,(H-,41,45,46,47)/p+1
InChIKeyIZKSMBPBNAMAPS-UHFFFAOYSA-O
XLogP5.23
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
CID 160918550
[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71510224
carbon dioxide;4-[2-[2-[3-(4-chloro-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[6-[2-[2-(4-methyl-2-nitroanilino)ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate);2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[3-(4-methylsulfonyl-2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]benzoate;2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[6-[2-[2-(2-nitroanilino)ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
CID 161320873
[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 160652370
[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71509947
4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3-(2-hydroxyethyl)benzoate
CID 86305950
[10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86270299
CID 161404489
CID 161404489
CID 158844178
CID 158844178
[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 176584936
[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-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
CID 177102727

Frequently Asked Questions

What is the IUPAC name of [10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [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) is [10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCCOCCOCCCc2ccccc2[N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of [10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is IZKSMBPBNAMAPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H46N4O7Si/c1-42(2)29-14-17-32-36(25-29)52(5,6)37-26-30(43(3)4)15-18-33(37)38(32)34-24-28(13-16-31(34)40(46)47)39(45)41-19-21-51-23-22-50-20-9-11-27-10-7-8-12-35(27)44(48)49/h7-8,10,12-18,24-26H,9,11,19-23H2,1-6H3,(H-,41,45,46,47)/p+1.
What are the key properties of [10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 723.92 g/mol, XLogP of 5.23, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 158335096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).