N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide

C26H38N7O3S+3 — CID 59404287

IUPACN-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide
SMILESC[n+]1ccn2c1C[N+]1(CCCCCCCCC(=O)Nc3ccc(SOON)cc3)Cc3n(cc[n+]3C)C21
InChIInChI=1S/C26H37N7O3S/c1-29-14-16-31-24(29)19-33(20-25-30(2)15-17-32(25)26(31)33)18-8-6-4-3-5-7-9-23(34)28-21-10-12-22(13-11-21)37-36-35-27/h10-17,26H,3-9,18-20,27H2,1-2H3/q+2/p+1
InChIKeyOIXLGGVPOKZROK-UHFFFAOYSA-O
MW528.70 g/mol
LogP2.99
Rot. Bonds13

About N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide

N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide (PubChem CID 59404287) has the molecular formula C26H38N7O3S+3 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide.

Molecular Properties

Compound NameN-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide
PubChem CID59404287
Molecular FormulaC26H38N7O3S+3
Molecular Weight528.70 g/mol
Exact Mass528.27
IUPAC NameN-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide
SMILESC[n+]1ccn2c1C[N+]1(CCCCCCCCC(=O)Nc3ccc(SOON)cc3)Cc3n(cc[n+]3C)C21
InChIInChI=1S/C26H37N7O3S/c1-29-14-16-31-24(29)19-33(20-25-30(2)15-17-32(25)26(31)33)18-8-6-4-3-5-7-9-23(34)28-21-10-12-22(13-11-21)37-36-35-27/h10-17,26H,3-9,18-20,27H2,1-2H3/q+2/p+1
InChIKeyOIXLGGVPOKZROK-UHFFFAOYSA-O
XLogP2.99
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide?
The IUPAC name of N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide (CID 59404287) is N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide.
What is the SMILES notation for N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide?
The canonical SMILES for N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide is C[n+]1ccn2c1C[N+]1(CCCCCCCCC(=O)Nc3ccc(SOON)cc3)Cc3n(cc[n+]3C)C21.
What is the InChIKey of N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide?
The InChIKey is OIXLGGVPOKZROK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H37N7O3S/c1-29-14-16-31-24(29)19-33(20-25-30(2)15-17-32(25)26(31)33)18-8-6-4-3-5-7-9-23(34)28-21-10-12-22(13-11-21)37-36-35-27/h10-17,26H,3-9,18-20,27H2,1-2H3/q+2/p+1.
What are the key properties of N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide?
N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide has a molecular weight of 528.70 g/mol, XLogP of 2.99, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminoperoxysulfanylphenyl)-9-(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)nonanamide is sourced from PubChem (CID 59404287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).