2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide

C24H23Br2NO3 — CID 118557808

IUPAC2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1Br)C2.[Br-]
InChIInChI=1S/C24H23BrNO3.BrH/c1-28-22-12-18-11-19(24(27)20(18)13-23(22)29-2)10-17-8-9-26(15-21(17)25)14-16-6-4-3-5-7-16;/h3-9,12-13,15,19H,10-11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyHJANHZWEMNJHRA-UHFFFAOYSA-M
MW533.26 g/mol
LogP1.40
Rot. Bonds6

About 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide

2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide (PubChem CID 118557808) has the molecular formula C24H23Br2NO3 and a molecular weight of 533.26 g/mol. Its IUPAC name is 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide.

Molecular Properties

Compound Name2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
PubChem CID118557808
Molecular FormulaC24H23Br2NO3
Molecular Weight533.26 g/mol
Exact Mass531.00
IUPAC Name2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1Br)C2.[Br-]
InChIInChI=1S/C24H23BrNO3.BrH/c1-28-22-12-18-11-19(24(27)20(18)13-23(22)29-2)10-17-8-9-26(15-21(17)25)14-16-6-4-3-5-7-16;/h3-9,12-13,15,19H,10-11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyHJANHZWEMNJHRA-UHFFFAOYSA-M
XLogP1.40
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 122172776
CID 122172776
CID 137651178
CID 137651178
CID 5468167
CID 5468167
CID 9850007
CID 9850007
CID 10112210
CID 10112210
CID 10204472
CID 10204472
CID 10551233
CID 10551233
CID 10625774
CID 10625774
CID 10648088
CID 10648088
CID 10718103
CID 10718103
CID 10741142
CID 10741142
CID 15340688
CID 15340688

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The IUPAC name of 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide (CID 118557808) is 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide.
What is the SMILES notation for 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The canonical SMILES for 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide is COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1Br)C2.[Br-].
What is the InChIKey of 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The InChIKey is HJANHZWEMNJHRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23BrNO3.BrH/c1-28-22-12-18-11-19(24(27)20(18)13-23(22)29-2)10-17-8-9-26(15-21(17)25)14-16-6-4-3-5-7-16;/h3-9,12-13,15,19H,10-11,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide has a molecular weight of 533.26 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 118557808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).