heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen

C34H32N10O6 — CID 161320099

About heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen

heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen (PubChem CID 161320099) has the molecular formula C34H32N10O6 and a molecular weight of 676.69 g/mol. Its IUPAC name is heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen
• PubChem CID: 161320099
• Molecular Formula: C34H32N10O6
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.25
• IUPAC Name: heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CO)cnc32)cc1.NN=NN=[N+]([O-])OO.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C17H15N5O3.C17H4.H3N5O3.5H2/c1-25-13-4-2-11(3-5-13)8-21-15-14(6-12(9-23)7-18-15)16-19-10-20-22(16)17(21)24;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-3-4-5(6)8-7;;;;;/h2-7,10,23H,8-9H2,1H3;1H,2H3;7H,(H2,1,3);5*1H
• InChIKey: AHINOFYKVVDHBF-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 213.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen?

The IUPAC name of heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen (CID 161320099) is heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen.

What is the SMILES notation for heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen?

The canonical SMILES for heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CO)cnc32)cc1.NN=NN=[N+]([O-])OO.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen?

The InChIKey is AHINOFYKVVDHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3.C17H4.H3N5O3.5H2/c1-25-13-4-2-11(3-5-13)8-21-15-14(6-12(9-23)7-18-15)16-19-10-20-22(16)17(21)24;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-3-4-5(6)8-7;;;;;/h2-7,10,23H,8-9H2,1H3;1H,2H3;7H,(H2,1,3);5*1H.

What are the key properties of heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen?

heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen has a molecular weight of 676.69 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen is sourced from PubChem (CID 161320099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).