2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one

C24H23BrNO+ — CID 118563608

IUPAC2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3)cc1Br)C2=O
InChIInChI=1S/C24H23BrNO/c1-17-7-10-22-19(13-17)8-9-21(24(22)27)14-20-11-12-26(16-23(20)25)15-18-5-3-2-4-6-18/h2-7,10-13,16,21H,8-9,14-15H2,1H3/q+1
InChIKeyZBTBINZXFICCNO-UHFFFAOYSA-N
MW421.36 g/mol
LogP5.08
Rot. Bonds4

About 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one

2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 118563608) has the molecular formula C24H23BrNO+ and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID118563608
Molecular FormulaC24H23BrNO+
Molecular Weight421.36 g/mol
Exact Mass420.10
IUPAC Name2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3)cc1Br)C2=O
InChIInChI=1S/C24H23BrNO/c1-17-7-10-22-19(13-17)8-9-21(24(22)27)14-20-11-12-26(16-23(20)25)15-18-5-3-2-4-6-18/h2-7,10-13,16,21H,8-9,14-15H2,1H3/q+1
InChIKeyZBTBINZXFICCNO-UHFFFAOYSA-N
XLogP5.08
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one (CID 118563608) is 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3)cc1Br)C2=O.
What is the InChIKey of 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZBTBINZXFICCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrNO/c1-17-7-10-22-19(13-17)8-9-21(24(22)27)14-20-11-12-26(16-23(20)25)15-18-5-3-2-4-6-18/h2-7,10-13,16,21H,8-9,14-15H2,1H3/q+1.
What are the key properties of 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one?
2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 421.36 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 118563608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).