[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C29H36N3OSi+ — CID 160652370

IUPAC[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCCNC(=O)c1ccc(C)c(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)c1
InChIInChI=1S/C29H35N3OSi/c1-9-30-29(33)20-11-10-19(2)25(16-20)28-23-14-12-21(31(3)4)17-26(23)34(7,8)27-18-22(32(5)6)13-15-24(27)28/h10-18H,9H2,1-8H3/p+1
InChIKeyRKPBTXPPIZQVIE-UHFFFAOYSA-O
MW470.71 g/mol
LogP4.29
Rot. Bonds4

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

[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 160652370) has the molecular formula C29H36N3OSi+ and a molecular weight of 470.71 g/mol. Its IUPAC name is [7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID160652370
Molecular FormulaC29H36N3OSi+
Molecular Weight470.71 g/mol
Exact Mass470.26
IUPAC Name[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCCNC(=O)c1ccc(C)c(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)c1
InChIInChI=1S/C29H35N3OSi/c1-9-30-29(33)20-11-10-19(2)25(16-20)28-23-14-12-21(31(3)4)17-26(23)34(7,8)27-18-22(32(5)6)13-15-24(27)28/h10-18H,9H2,1-8H3/p+1
InChIKeyRKPBTXPPIZQVIE-UHFFFAOYSA-O
XLogP4.29
TPSA35.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.71
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

[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
[10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 155760899
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
[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-[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
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
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
2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate
CID 140657528
[10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 158857080

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 160652370) is [7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CCNC(=O)c1ccc(C)c(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)c1.
What is the InChIKey of [7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is RKPBTXPPIZQVIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35N3OSi/c1-9-30-29(33)20-11-10-19(2)25(16-20)28-23-14-12-21(31(3)4)17-26(23)34(7,8)27-18-22(32(5)6)13-15-24(27)28/h10-18H,9H2,1-8H3/p+1.
What are the key properties of [7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 470.71 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 160652370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).