CID 158843859

C₄₀H₅₈N₆O₄ — CID 158843859

About CID 158843859

CID 158843859 (PubChem CID 158843859) has the molecular formula C₄₀H₅₈N₆O₄ and a molecular weight of 686.94 g/mol.

Molecular Properties

• Compound Name: CID 158843859
• PubChem CID: 158843859
• Molecular Formula: C₄₀H₅₈N₆O₄
• Molecular Weight: 686.94 g/mol
• Exact Mass: 686.45
• IUPAC Name: —
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)CC(=O)Nc1nc2cccc(C(C)(C)O)c2n1C1CCC1.O=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
• InChI: InChI=1S/C20H29N3O2.C20H6.HN3.O2.11H2/c1-19(2,3)12-16(24)22-18-21-15-11-7-10-14(20(4,5)25)17(15)23(18)13-8-6-9-13;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-2;1-2;;;;;;;;;;;/h7,10-11,13,25H,6,8-9,12H2,1-5H3,(H,21,22,24);1-2H3;1H;;11*1H
• InChIKey: IYOUFLBYLHSPAM-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 161.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.94
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158843859?

The IUPAC name of CID 158843859 (CID 158843859) is not available.

What is the SMILES notation for CID 158843859?

The canonical SMILES for CID 158843859 is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)CC(=O)Nc1nc2cccc(C(C)(C)O)c2n1C1CCC1.O=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N.

What is the InChIKey of CID 158843859?

The InChIKey is IYOUFLBYLHSPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.C20H6.HN3.O2.11H2/c1-19(2,3)12-16(24)22-18-21-15-11-7-10-14(20(4,5)25)17(15)23(18)13-8-6-9-13;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-2;1-2;;;;;;;;;;;/h7,10-11,13,25H,6,8-9,12H2,1-5H3,(H,21,22,24);1-2H3;1H;;11*1H.

What are the key properties of CID 158843859?

CID 158843859 has a molecular weight of 686.94 g/mol, XLogP of 9.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158843859 is sourced from PubChem (CID 158843859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158843859 — identifiers, structure, computed properties (public domain)

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