hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium

C27H32NO2+ — CID 91416199

About hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium

hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium (PubChem CID 91416199) has the molecular formula C27H32NO2+ and a molecular weight of 402.56 g/mol. Its IUPAC name is hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium.

Molecular Properties

• Compound Name: hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium
• PubChem CID: 91416199
• Molecular Formula: C27H32NO2+
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.24
• IUPAC Name: hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium
• SMILES: C[N+](C)(O)CCC1CCc2cc(OCc3ccc(-c4ccccc4)cc3)ccc2C1
• InChI: InChI=1S/C27H32NO2/c1-28(2,29)17-16-21-8-13-26-19-27(15-14-25(26)18-21)30-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21,29H,8,13,16-18,20H2,1-2H3/q+1
• InChIKey: XOBUCFABZIUTRD-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium?

The IUPAC name of hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium (CID 91416199) is hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium.

What is the SMILES notation for hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium?

The canonical SMILES for hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium is C[N+](C)(O)CCC1CCc2cc(OCc3ccc(-c4ccccc4)cc3)ccc2C1.

What is the InChIKey of hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium?

The InChIKey is XOBUCFABZIUTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO2/c1-28(2,29)17-16-21-8-13-26-19-27(15-14-25(26)18-21)30-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21,29H,8,13,16-18,20H2,1-2H3/q+1.

What are the key properties of hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium?

hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium has a molecular weight of 402.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium is sourced from PubChem (CID 91416199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).