12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine

C20H24N4O10 — CID 11134605

About 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine

12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine (PubChem CID 11134605) has the molecular formula C20H24N4O10 and a molecular weight of 480.43 g/mol. Its IUPAC name is 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine.

Molecular Properties

• Compound Name: 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine
• PubChem CID: 11134605
• Molecular Formula: C20H24N4O10
• Molecular Weight: 480.43 g/mol
• Exact Mass: 480.15
• IUPAC Name: 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine
• SMILES: Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOc1cc([N+](=O)[O-])c(N)cc1OCCOCCO2
• InChI: InChI=1S/C20H24N4O10/c21-13-9-17-19(11-15(13)23(25)26)33-7-3-30-4-8-34-20-12-16(24(27)28)14(22)10-18(20)32-6-2-29-1-5-31-17/h9-12H,1-8,21-22H2
• InChIKey: IRLVSRVZGIRDEC-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 193.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.43
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine?

The IUPAC name of 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine (CID 11134605) is 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine.

What is the SMILES notation for 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine?

The canonical SMILES for 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine is Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOc1cc([N+](=O)[O-])c(N)cc1OCCOCCO2.

What is the InChIKey of 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine?

The InChIKey is IRLVSRVZGIRDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O10/c21-13-9-17-19(11-15(13)23(25)26)33-7-3-30-4-8-34-20-12-16(24(27)28)14(22)10-18(20)32-6-2-29-1-5-31-17/h9-12H,1-8,21-22H2.

What are the key properties of 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine?

12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine has a molecular weight of 480.43 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine is sourced from PubChem (CID 11134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).