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

C30H47BrN2O2 — CID 11512281

IUPACN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
SMILESC[C@H](NC(=O)CCCCCCCCCCCCCCC[n+]1ccccc1)[C@H](O)c1ccccc1.[Br-]
InChIInChI=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-;/m0./s1
InChIKeyPISRZZXVCPSNMJ-IDBNAGRESA-N
MW547.62 g/mol
LogP3.68
Rot. Bonds19

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

N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide (PubChem CID 11512281) has the molecular formula C30H47BrN2O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide.

Molecular Properties

Compound NameN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
PubChem CID11512281
Molecular FormulaC30H47BrN2O2
Molecular Weight547.62 g/mol
Exact Mass546.28
IUPAC NameN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
SMILESC[C@H](NC(=O)CCCCCCCCCCCCCCC[n+]1ccccc1)[C@H](O)c1ccccc1.[Br-]
InChIInChI=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-;/m0./s1
InChIKeyPISRZZXVCPSNMJ-IDBNAGRESA-N
XLogP3.68
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?
The IUPAC name of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide (CID 11512281) is N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide.
What is the SMILES notation for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?
The canonical SMILES for N-[(1R,2S)-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-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?
The InChIKey is PISRZZXVCPSNMJ-IDBNAGRESA-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-;/m0./s1.
What are the key properties of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?
N-[(1R,2S)-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-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide is sourced from PubChem (CID 11512281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).