dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride

C24H24ClNO — CID 90683438

IUPACdimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride
SMILESCC(c1ccccc1)[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
InChIInChI=1S/C24H24NO.ClH/c1-17(18-9-5-4-6-10-18)25(2,3)16-21-15-20-13-7-11-19-12-8-14-22(23(19)20)24(21)26;/h4-15,17H,16H2,1-3H3;1H/q+1;/p-1
InChIKeyXDJAHYOUZIGHKW-UHFFFAOYSA-M
MW377.92 g/mol
LogP2.26
Rot. Bonds4

About dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride

dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride (PubChem CID 90683438) has the molecular formula C24H24ClNO and a molecular weight of 377.92 g/mol. Its IUPAC name is dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride
PubChem CID90683438
Molecular FormulaC24H24ClNO
Molecular Weight377.92 g/mol
Exact Mass377.15
IUPAC Namedimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride
SMILESCC(c1ccccc1)[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
InChIInChI=1S/C24H24NO.ClH/c1-17(18-9-5-4-6-10-18)25(2,3)16-21-15-20-13-7-11-19-12-8-14-22(23(19)20)24(21)26;/h4-15,17H,16H2,1-3H3;1H/q+1;/p-1
InChIKeyXDJAHYOUZIGHKW-UHFFFAOYSA-M
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride?
The IUPAC name of dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride (CID 90683438) is dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride.
What is the SMILES notation for dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride?
The canonical SMILES for dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride is CC(c1ccccc1)[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-].
What is the InChIKey of dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride?
The InChIKey is XDJAHYOUZIGHKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24NO.ClH/c1-17(18-9-5-4-6-10-18)25(2,3)16-21-15-20-13-7-11-19-12-8-14-22(23(19)20)24(21)26;/h4-15,17H,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride?
dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride has a molecular weight of 377.92 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1-oxophenalen-2-yl)methyl]-(1-phenylethyl)azanium chloride is sourced from PubChem (CID 90683438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).