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

C36H47ClN3O5Si+ — CID 71510224

IUPAC[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)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)NCCOCCOCCCCCCl)ccc1C(=O)O
InChIInChI=1S/C36H46ClN3O5Si/c1-39(2)26-11-14-29-32(23-26)46(5,6)33-24-27(40(3)4)12-15-30(33)34(29)31-22-25(10-13-28(31)36(42)43)35(41)38-17-19-45-21-20-44-18-9-7-8-16-37/h10-15,22-24H,7-9,16-21H2,1-6H3,(H-,38,41,42,43)/p+1
InChIKeyNMHSAYXGGXQEJP-UHFFFAOYSA-O
MW665.33 g/mol
LogP5.10
Rot. Bonds15

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

[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 71510224) has the molecular formula C36H47ClN3O5Si+ and a molecular weight of 665.33 g/mol. Its IUPAC name is [10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID71510224
Molecular FormulaC36H47ClN3O5Si+
Molecular Weight665.33 g/mol
Exact Mass664.30
IUPAC Name[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)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)NCCOCCOCCCCCCl)ccc1C(=O)O
InChIInChI=1S/C36H46ClN3O5Si/c1-39(2)26-11-14-29-32(23-26)46(5,6)33-24-27(40(3)4)12-15-30(33)34(29)31-22-25(10-13-28(31)36(42)43)35(41)38-17-19-45-21-20-44-18-9-7-8-16-37/h10-15,22-24H,7-9,16-21H2,1-6H3,(H-,38,41,42,43)/p+1
InChIKeyNMHSAYXGGXQEJP-UHFFFAOYSA-O
XLogP5.10
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.33
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[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
3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate
CID 169053353
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-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71509947
[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 160652370
[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
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
N-[2-[2-(7-chloroheptoxy)ethoxy]ethyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102440670
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86270299
[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 159202315
4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3-(2-hydroxyethyl)benzoate
CID 86305950

Frequently Asked Questions

What is the IUPAC name of [10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 71510224) is [10-[2-carboxy-5-[2-[2-(5-chloropentoxy)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-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-[2-carboxy-5-[2-[2-(5-chloropentoxy)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)NCCOCCOCCCCCCl)ccc1C(=O)O.
What is the InChIKey of [10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is NMHSAYXGGXQEJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46ClN3O5Si/c1-39(2)26-11-14-29-32(23-26)46(5,6)33-24-27(40(3)4)12-15-30(33)34(29)31-22-25(10-13-28(31)36(42)43)35(41)38-17-19-45-21-20-44-18-9-7-8-16-37/h10-15,22-24H,7-9,16-21H2,1-6H3,(H-,38,41,42,43)/p+1.
What are the key properties of [10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 665.33 g/mol, XLogP of 5.10, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 71510224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).