N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide

C36H63N5O6 — CID 71311688

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide (PubChem CID 71311688) has the molecular formula C36H63N5O6 and a molecular weight of 661.93 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
• PubChem CID: 71311688
• Molecular Formula: C36H63N5O6
• Molecular Weight: 661.93 g/mol
• Exact Mass: 661.48
• IUPAC Name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
• SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C36H63N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h26-27,31,33,37,42-43H,2-25,28-29H2,1H3,(H,38,44)/t31-,33+/m0/s1
• InChIKey: STPDREBSVHTICB-CQTOTRCISA-N
• XLogP: 8.76
• TPSA: 163.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.93
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?

The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide (CID 71311688) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide.

What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?

The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?

The InChIKey is STPDREBSVHTICB-CQTOTRCISA-N. The full InChI is InChI=1S/C36H63N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h26-27,31,33,37,42-43H,2-25,28-29H2,1H3,(H,38,44)/t31-,33+/m0/s1.

What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide?

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide has a molecular weight of 661.93 g/mol, XLogP of 8.76, 31 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide is sourced from PubChem (CID 71311688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).