4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid

C21H27N3O2Si — CID 174030355

IUPAC4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid
SMILESCC/N=C1\C=CC2=Nc3ccc(N(C)C)cc3[Si](C)(CCCC(=O)O)C2=C1
InChIInChI=1S/C21H27N3O2Si/c1-5-22-15-8-10-17-19(13-15)27(4,12-6-7-21(25)26)20-14-16(24(2)3)9-11-18(20)23-17/h8-11,13-14H,5-7,12H2,1-4H3,(H,25,26)/b22-15+
InChIKeyXGPIXXHAUGRITM-PXLXIMEGSA-N
MW381.55 g/mol
LogP3.49
Rot. Bonds6

About 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid

4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid (PubChem CID 174030355) has the molecular formula C21H27N3O2Si and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid
PubChem CID174030355
Molecular FormulaC21H27N3O2Si
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid
SMILESCC/N=C1\C=CC2=Nc3ccc(N(C)C)cc3[Si](C)(CCCC(=O)O)C2=C1
InChIInChI=1S/C21H27N3O2Si/c1-5-22-15-8-10-17-19(13-15)27(4,12-6-7-21(25)26)20-14-16(24(2)3)9-11-18(20)23-17/h8-11,13-14H,5-7,12H2,1-4H3,(H,25,26)/b22-15+
InChIKeyXGPIXXHAUGRITM-PXLXIMEGSA-N
XLogP3.49
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[(8-amino-10,10-dimethylbenzo[b][1,4]benzazasilin-2-ylidene)amino]hexanoic acid
CID 174030336
8-(diethylamino)-10-methyl-10-phenylbenzo[b][1,4]benzazasilin-2-one
CID 161113348
4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
CID 153280603
8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid
CID 142608790
4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid
CID 120513841
[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 176584936
[10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86270299
4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid
CID 163419619
6-[[2-[4-(dimethylamino)phenyl]acetyl]amino]hexanoic acid
CID 57495425
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid
CID 60953988
3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione
CID 59687446

Frequently Asked Questions

What is the IUPAC name of 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid?
The IUPAC name of 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid (CID 174030355) is 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid.
What is the SMILES notation for 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid?
The canonical SMILES for 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid is CC/N=C1\C=CC2=Nc3ccc(N(C)C)cc3[Si](C)(CCCC(=O)O)C2=C1.
What is the InChIKey of 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid?
The InChIKey is XGPIXXHAUGRITM-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H27N3O2Si/c1-5-22-15-8-10-17-19(13-15)27(4,12-6-7-21(25)26)20-14-16(24(2)3)9-11-18(20)23-17/h8-11,13-14H,5-7,12H2,1-4H3,(H,25,26)/b22-15+.
What are the key properties of 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid?
4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid has a molecular weight of 381.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(dimethylamino)-2-ethylimino-10-methylbenzo[b][1,4]benzazasilin-10-yl]butanoic acid is sourced from PubChem (CID 174030355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).