N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide

C28H42N7O3S+3 — CID 59404300

About N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide

N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide (PubChem CID 59404300) has the molecular formula C28H42N7O3S+3 and a molecular weight of 556.76 g/mol. Its IUPAC name is N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide.

Molecular Properties

• Compound Name: N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide
• PubChem CID: 59404300
• Molecular Formula: C28H42N7O3S+3
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.31
• IUPAC Name: N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide
• SMILES: C[n+]1ccn2c1C[N+]1(CCCCCCCCCCC(=O)Nc3ccc(SOON)cc3)Cc3n(cc[n+]3C)C21
• InChI: InChI=1S/C28H41N7O3S/c1-31-16-18-33-26(31)21-35(22-27-32(2)17-19-34(27)28(33)35)20-10-8-6-4-3-5-7-9-11-25(36)30-23-12-14-24(15-13-23)39-38-37-29/h12-19,28H,3-11,20-22,29H2,1-2H3/q+2/p+1
• InChIKey: NCBPBUDHCLLSBK-UHFFFAOYSA-O
• XLogP: 3.77
• TPSA: 91.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide?

The IUPAC name of N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide (CID 59404300) is N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide.

What is the SMILES notation for N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide?

The canonical SMILES for N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide is C[n+]1ccn2c1C[N+]1(CCCCCCCCCCC(=O)Nc3ccc(SOON)cc3)Cc3n(cc[n+]3C)C21.

What is the InChIKey of N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide?

The InChIKey is NCBPBUDHCLLSBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H41N7O3S/c1-31-16-18-33-26(31)21-35(22-27-32(2)17-19-34(27)28(33)35)20-10-8-6-4-3-5-7-9-11-25(36)30-23-12-14-24(15-13-23)39-38-37-29/h12-19,28H,3-11,20-22,29H2,1-2H3/q+2/p+1.

What are the key properties of N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide?

N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide has a molecular weight of 556.76 g/mol, XLogP of 3.77, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminoperoxysulfanylphenyl)-11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide is sourced from PubChem (CID 59404300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).