3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate

C54H50BrClN4O6 — CID 158162546

IUPAC3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate
SMILESCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CC1=[N+](C)c2ccc3ccccc3c2C1(C)Cc1ccc(-c2ccccc2C#N)cc1.[Br-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H25N2.C25H24N2O2.BrH.ClHO4/c1-20-29(2,28-26-11-7-4-8-22(26)16-17-27(28)31(20)3)18-21-12-14-23(15-13-21)25-10-6-5-9-24(25)19-30;1-25(2)22(14-16-26-19-9-4-3-5-10-19)27(17-15-23(28)29)21-13-12-18-8-6-7-11-20(18)24(21)25;;2-1(3,4)5/h4-17H,18H2,1-3H3;3-14,16H,15,17H2,1-2H3,(H,28,29);1H;(H,2,3,4,5)/q+1;;;/p-1
InChIKeyWUMGTGWEHWMQBI-UHFFFAOYSA-M
MW966.37 g/mol
LogP4.19
Rot. Bonds9

About 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate

3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate (PubChem CID 158162546) has the molecular formula C54H50BrClN4O6 and a molecular weight of 966.37 g/mol. Its IUPAC name is 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate.

Molecular Properties

Compound Name3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate
PubChem CID158162546
Molecular FormulaC54H50BrClN4O6
Molecular Weight966.37 g/mol
Exact Mass964.26
IUPAC Name3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate
SMILESCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CC1=[N+](C)c2ccc3ccccc3c2C1(C)Cc1ccc(-c2ccccc2C#N)cc1.[Br-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H25N2.C25H24N2O2.BrH.ClHO4/c1-20-29(2,28-26-11-7-4-8-22(26)16-17-27(28)31(20)3)18-21-12-14-23(15-13-21)25-10-6-5-9-24(25)19-30;1-25(2)22(14-16-26-19-9-4-3-5-10-19)27(17-15-23(28)29)21-13-12-18-8-6-7-11-20(18)24(21)25;;2-1(3,4)5/h4-17H,18H2,1-3H3;3-14,16H,15,17H2,1-2H3,(H,28,29);1H;(H,2,3,4,5)/q+1;;;/p-1
InChIKeyWUMGTGWEHWMQBI-UHFFFAOYSA-M
XLogP4.19
TPSA171.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500966.37
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
3-[2-[(1E,3E,5E)-5-[1,3-dimethyl-1-[(4-phenylphenyl)methyl]benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 59137860
N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
CID 59400426
N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
CID 158107168
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
2-[(E)-2-anilinoethenyl]-1-methyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
CID 171764966
N-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxopentanamide
CID 141078300
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate?
The IUPAC name of 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate (CID 158162546) is 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate.
What is the SMILES notation for 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate?
The canonical SMILES for 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate is CC1(C)C(/C=C/Nc2ccccc2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CC1=[N+](C)c2ccc3ccccc3c2C1(C)Cc1ccc(-c2ccccc2C#N)cc1.[Br-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate?
The InChIKey is WUMGTGWEHWMQBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25N2.C25H24N2O2.BrH.ClHO4/c1-20-29(2,28-26-11-7-4-8-22(26)16-17-27(28)31(20)3)18-21-12-14-23(15-13-21)25-10-6-5-9-24(25)19-30;1-25(2)22(14-16-26-19-9-4-3-5-10-19)27(17-15-23(28)29)21-13-12-18-8-6-7-11-20(18)24(21)25;;2-1(3,4)5/h4-17H,18H2,1-3H3;3-14,16H,15,17H2,1-2H3,(H,28,29);1H;(H,2,3,4,5)/q+1;;;/p-1.
What are the key properties of 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate?
3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate has a molecular weight of 966.37 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-anilinoethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid;2-[4-[(1,2,3-trimethylbenzo[e]indol-3-ium-1-yl)methyl]phenyl]benzonitrile;bromide;perchlorate is sourced from PubChem (CID 158162546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).