2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one

C27H28NO2+ — CID 118563611

IUPAC2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1CCc2cc(C)ccc2C1=O
InChIInChI=1S/C27H28NO2/c1-18-8-11-25-21(14-18)9-10-23(27(25)30)15-22-12-13-28(17-26(22)20(3)29)16-24-7-5-4-6-19(24)2/h4-8,11-14,17,23H,9-10,15-16H2,1-3H3/q+1
InChIKeyYCFZFXYAGROMPF-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.83
Rot. Bonds5

About 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one

2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 118563611) has the molecular formula C27H28NO2+ and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID118563611
Molecular FormulaC27H28NO2+
Molecular Weight398.53 g/mol
Exact Mass398.21
IUPAC Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1CCc2cc(C)ccc2C1=O
InChIInChI=1S/C27H28NO2/c1-18-8-11-25-21(14-18)9-10-23(27(25)30)15-22-12-13-28(17-26(22)20(3)29)16-24-7-5-4-6-19(24)2/h4-8,11-14,17,23H,9-10,15-16H2,1-3H3/q+1
InChIKeyYCFZFXYAGROMPF-UHFFFAOYSA-N
XLogP4.83
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 118563608
2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
CID 118558018
2-[[3-acetyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
CID 118557818
2-[(3-acetyl-4-pyridinyl)methyl]-5-methyl-2,3-dihydroinden-1-one
CID 118557861
2-[(3-acetyl-4-pyridinyl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 118558014
2-[(2-methoxy-5-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 62161493
ethyl 3-(6-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
CID 118477285
3-(7-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10857317
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
6-hydroxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 11623142
methyl 2-(6-acetamido-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetate
CID 21063015
2-(2-methylphenyl)acetic acid
CID 67440217

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one (CID 118563611) is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one is CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1CCc2cc(C)ccc2C1=O.
What is the InChIKey of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is YCFZFXYAGROMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NO2/c1-18-8-11-25-21(14-18)9-10-23(27(25)30)15-22-12-13-28(17-26(22)20(3)29)16-24-7-5-4-6-19(24)2/h4-8,11-14,17,23H,9-10,15-16H2,1-3H3/q+1.
What are the key properties of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one?
2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 398.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 118563611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).