2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol

C24H39N5O5 — CID 155885727

About 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol

2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol (PubChem CID 155885727) has the molecular formula C24H39N5O5 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol.

Molecular Properties

• Compound Name: 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol
• PubChem CID: 155885727
• Molecular Formula: C24H39N5O5
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.30
• IUPAC Name: 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol
• SMILES: NC(CO)C(O)C=CCCCCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C24H39N5O5/c25-19(18-30)22(31)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-26-20-15-16-21(29(32)33)24-23(20)27-34-28-24/h12,14-16,19,22,26,30-31H,1-11,13,17-18,25H2
• InChIKey: MNFOPKRTMFDMJV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 160.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	4.46
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': 'isolated_alkene', '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 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol?

The IUPAC name of 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol (CID 155885727) is 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol.

What is the SMILES notation for 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol?

The canonical SMILES for 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol is NC(CO)C(O)C=CCCCCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol?

The InChIKey is MNFOPKRTMFDMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O5/c25-19(18-30)22(31)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-26-20-15-16-21(29(32)33)24-23(20)27-34-28-24/h12,14-16,19,22,26,30-31H,1-11,13,17-18,25H2.

What are the key properties of 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol?

2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol has a molecular weight of 477.61 g/mol, XLogP of 4.46, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol is sourced from PubChem (CID 155885727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).