8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid

C31H45N3O3Si — CID 142608790

IUPAC8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C)ccc1C2=CCCC(=O)NCCCCCCCC(=O)O
InChIInChI=1S/C31H45N3O3Si/c1-33(2)23-16-18-26-25(13-12-14-30(35)32-20-11-9-7-8-10-15-31(36)37)27-19-17-24(34(3)4)22-29(27)38(5,6)28(26)21-23/h13,16-19,21-22H,7-12,14-15,20H2,1-6H3,(H,32,35)(H,36,37)
InChIKeyYJQUMEOKAQRMLU-UHFFFAOYSA-N
MW535.81 g/mol
LogP4.71
Rot. Bonds13

About 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid

8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid (PubChem CID 142608790) has the molecular formula C31H45N3O3Si and a molecular weight of 535.81 g/mol. Its IUPAC name is 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid.

Molecular Properties

Compound Name8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid
PubChem CID142608790
Molecular FormulaC31H45N3O3Si
Molecular Weight535.81 g/mol
Exact Mass535.32
IUPAC Name8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C)ccc1C2=CCCC(=O)NCCCCCCCC(=O)O
InChIInChI=1S/C31H45N3O3Si/c1-33(2)23-16-18-26-25(13-12-14-30(35)32-20-11-9-7-8-10-15-31(36)37)27-19-17-24(34(3)4)22-29(27)38(5,6)28(26)21-23/h13,16-19,21-22H,7-12,14-15,20H2,1-6H3,(H,32,35)(H,36,37)
InChIKeyYJQUMEOKAQRMLU-UHFFFAOYSA-N
XLogP4.71
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.81
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid with MolForge

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Related Compounds

6-[[2-[4-(dimethylamino)phenyl]acetyl]amino]hexanoic acid
CID 57495425
6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane
CID 161468885
4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid
CID 142608803
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
17-[3-(3-oxopropylamino)propanoylamino]heptadecanoic acid
CID 87604543
10-[3-(dimethylamino)propylamino]-10-oxodecanoic acid
CID 51038580
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
N-[4-[[4-(dimethylamino)phenyl]methylamino]butyl]-N'-hydroxyhexanediamide
CID 11562024

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid?
The IUPAC name of 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid (CID 142608790) is 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid.
What is the SMILES notation for 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid?
The canonical SMILES for 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid is CN(C)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C)ccc1C2=CCCC(=O)NCCCCCCCC(=O)O.
What is the InChIKey of 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid?
The InChIKey is YJQUMEOKAQRMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3Si/c1-33(2)23-16-18-26-25(13-12-14-30(35)32-20-11-9-7-8-10-15-31(36)37)27-19-17-24(34(3)4)22-29(27)38(5,6)28(26)21-23/h13,16-19,21-22H,7-12,14-15,20H2,1-6H3,(H,32,35)(H,36,37).
What are the key properties of 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid?
8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid has a molecular weight of 535.81 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid is sourced from PubChem (CID 142608790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).