N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide

C30H47BrN2O2 — CID 11713683

About N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide

N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide (PubChem CID 11713683) has the molecular formula C30H47BrN2O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide.

Molecular Properties

• Compound Name: N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
• PubChem CID: 11713683
• Molecular Formula: C30H47BrN2O2
• Molecular Weight: 547.62 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
• SMILES: C[C@@H](NC(=O)CCCCCCCCCCCCCCC[n+]1ccccc1)[C@@H](O)c1ccccc1.[Br-]
• InChI: InChI=1S/C30H46N2O2.BrH/c1-27(30(34)28-21-15-13-16-22-28)31-29(33)23-17-11-9-7-5-3-2-4-6-8-10-12-18-24-32-25-19-14-20-26-32;/h13-16,19-22,25-27,30,34H,2-12,17-18,23-24H2,1H3;1H/t27-,30-;/m1./s1
• InChIKey: PISRZZXVCPSNMJ-KJVMAEBTSA-N
• XLogP: 3.68
• TPSA: 53.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?

The IUPAC name of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide (CID 11713683) is N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide.

What is the SMILES notation for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?

The canonical SMILES for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide is C[C@@H](NC(=O)CCCCCCCCCCCCCCC[n+]1ccccc1)[C@@H](O)c1ccccc1.[Br-].

What is the InChIKey of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?

The InChIKey is PISRZZXVCPSNMJ-KJVMAEBTSA-N. The full InChI is InChI=1S/C30H46N2O2.BrH/c1-27(30(34)28-21-15-13-16-22-28)31-29(33)23-17-11-9-7-5-3-2-4-6-8-10-12-18-24-32-25-19-14-20-26-32;/h13-16,19-22,25-27,30,34H,2-12,17-18,23-24H2,1H3;1H/t27-,30-;/m1./s1.

What are the key properties of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?

N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide has a molecular weight of 547.62 g/mol, XLogP of 3.68, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide is sourced from PubChem (CID 11713683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).