N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide

C26H38BrN3O5 — CID 11664006

About N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide

N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide (PubChem CID 11664006) has the molecular formula C26H38BrN3O5 and a molecular weight of 552.51 g/mol. Its IUPAC name is N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide
• PubChem CID: 11664006
• Molecular Formula: C26H38BrN3O5
• Molecular Weight: 552.51 g/mol
• Exact Mass: 551.20
• IUPAC Name: N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide
• SMILES: O=C(CCCCCCCCCCC[n+]1ccccc1)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Br-]
• InChI: InChI=1S/C26H37N3O5.BrH/c30-21-24(26(32)22-14-16-23(17-15-22)29(33)34)27-25(31)13-9-6-4-2-1-3-5-7-10-18-28-19-11-8-12-20-28;/h8,11-12,14-17,19-20,24,26,30,32H,1-7,9-10,13,18,21H2;1H/t24-,26+;/m0./s1
• InChIKey: XIWZQJNVWYAQHK-ZFGDHOEWSA-N
• XLogP: 1.00
• TPSA: 116.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	1.00
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,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide?

The IUPAC name of N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide (CID 11664006) is N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide.

What is the SMILES notation for N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide?

The canonical SMILES for N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide is O=C(CCCCCCCCCCC[n+]1ccccc1)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Br-].

What is the InChIKey of N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide?

The InChIKey is XIWZQJNVWYAQHK-ZFGDHOEWSA-N. The full InChI is InChI=1S/C26H37N3O5.BrH/c30-21-24(26(32)22-14-16-23(17-15-22)29(33)34)27-25(31)13-9-6-4-2-1-3-5-7-10-18-28-19-11-8-12-20-28;/h8,11-12,14-17,19-20,24,26,30,32H,1-7,9-10,13,18,21H2;1H/t24-,26+;/m0./s1.

What are the key properties of N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide?

N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide has a molecular weight of 552.51 g/mol, XLogP of 1.00, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide is sourced from PubChem (CID 11664006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).