azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne

C36H34N6 — CID 162080070

About azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne

azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne (PubChem CID 162080070) has the molecular formula C36H34N6 and a molecular weight of 550.71 g/mol. Its IUPAC name is azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne.

Molecular Properties

• Compound Name: azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne
• PubChem CID: 162080070
• Molecular Formula: C36H34N6
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.28
• IUPAC Name: azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne
• SMILES: CC1Cc2ccccc2-c2c(nnn2C)-c2ccccc21.CC1Cc2ccccc2C#Cc2ccccc21.CN=[N+]=[N-]
• InChI: InChI=1S/C18H17N3.C17H14.CH3N3/c1-12-11-13-7-3-4-9-15(13)18-17(19-20-21(18)2)16-10-6-5-8-14(12)16;1-13-12-16-8-3-2-6-14(16)10-11-15-7-4-5-9-17(13)15;1-3-4-2/h3-10,12H,11H2,1-2H3;2-9,13H,12H2,1H3;1H3
• InChIKey: ZCFKPYAICNDDIP-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 79.47 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne?

The IUPAC name of azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne (CID 162080070) is azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne.

What is the SMILES notation for azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne?

The canonical SMILES for azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne is CC1Cc2ccccc2-c2c(nnn2C)-c2ccccc21.CC1Cc2ccccc2C#Cc2ccccc21.CN=[N+]=[N-].

What is the InChIKey of azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne?

The InChIKey is ZCFKPYAICNDDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3.C17H14.CH3N3/c1-12-11-13-7-3-4-9-15(13)18-17(19-20-21(18)2)16-10-6-5-8-14(12)16;1-13-12-16-8-3-2-6-14(16)10-11-15-7-4-5-9-17(13)15;1-3-4-2/h3-10,12H,11H2,1-2H3;2-9,13H,12H2,1H3;1H3.

What are the key properties of azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne?

azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne has a molecular weight of 550.71 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for azidomethane;5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne is sourced from PubChem (CID 162080070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).