N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide

C30H46BrN3O5 — CID 11685853

About N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide (PubChem CID 11685853) has the molecular formula C30H46BrN3O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
• PubChem CID: 11685853
• Molecular Formula: C30H46BrN3O5
• Molecular Weight: 608.62 g/mol
• Exact Mass: 607.26
• IUPAC Name: N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
• SMILES: O=C(CCCCCCCCCCCCCCC[n+]1ccccc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Br-]
• InChI: InChI=1S/C30H45N3O5.BrH/c34-25-28(30(36)26-18-20-27(21-19-26)33(37)38)31-29(35)17-13-10-8-6-4-2-1-3-5-7-9-11-14-22-32-23-15-12-16-24-32;/h12,15-16,18-21,23-24,28,30,34,36H,1-11,13-14,17,22,25H2;1H/t28-,30-;/m1./s1
• InChIKey: XHPOCLVAZXCXLW-XDSAXFAGSA-N
• XLogP: 2.56
• TPSA: 116.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?

The IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide (CID 11685853) is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide.

What is the SMILES notation for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?

The canonical SMILES for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide is O=C(CCCCCCCCCCCCCCC[n+]1ccccc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Br-].

What is the InChIKey of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?

The InChIKey is XHPOCLVAZXCXLW-XDSAXFAGSA-N. The full InChI is InChI=1S/C30H45N3O5.BrH/c34-25-28(30(36)26-18-20-27(21-19-26)33(37)38)31-29(35)17-13-10-8-6-4-2-1-3-5-7-9-11-14-22-32-23-15-12-16-24-32;/h12,15-16,18-21,23-24,28,30,34,36H,1-11,13-14,17,22,25H2;1H/t28-,30-;/m1./s1.

What are the key properties of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide?

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide has a molecular weight of 608.62 g/mol, XLogP of 2.56, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide is sourced from PubChem (CID 11685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).