N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen

C42H48N14O4 — CID 157121505

About N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen

N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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 157121505) has the molecular formula C42H48N14O4 and a molecular weight of 812.94 g/mol. Its IUPAC name is N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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: N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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: 157121505
• Molecular Formula: C42H48N14O4
• Molecular Weight: 812.94 g/mol
• Exact Mass: 812.40
• IUPAC Name: N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCNCC4)cnc32)cc1.NN=NN=NN[N+](=O)[O-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H23N7O2.C21H4.H3N7O2.9H2/c1-30-17-4-2-15(3-5-17)13-27-19-18(20-24-14-25-28(20)21(27)29)10-16(11-23-19)12-26-8-6-22-7-9-26;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7(8)9;;;;;;;;;/h2-5,10-11,14,22H,6-9,12-13H2,1H3;1H,2H3;(H2,1,3,5)(H,2,4,6);9*1H
• InChIKey: MORBNBBFWIQZQN-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 220.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.94
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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 N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen (CID 157121505) is N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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 N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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 N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCNCC4)cnc32)cc1.NN=NN=NN[N+](=O)[O-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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 MORBNBBFWIQZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2.C21H4.H3N7O2.9H2/c1-30-17-4-2-15(3-5-17)13-27-19-18(20-24-14-25-28(20)21(27)29)10-16(11-23-19)12-26-8-6-22-7-9-26;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7(8)9;;;;;;;;;/h2-5,10-11,14,22H,6-9,12-13H2,1H3;1H,2H3;(H2,1,3,5)(H,2,4,6);9*1H.

What are the key properties of N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen?

N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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 812.94 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-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 157121505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).