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)-N-(4-sulfamoylphenyl)nonanamide

About 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)-N-(4-sulfamoylphenyl)nonanamide

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)-N-(4-sulfamoylphenyl)nonanamide (PubChem CID 90690742) has the molecular formula C26H38N7O3S+3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 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)-N-(4-sulfamoylphenyl)nonanamide.

Molecular Properties

Compound Name	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)-N-(4-sulfamoylphenyl)nonanamide
PubChem CID	90690742
Molecular Formula	C26H38N7O3S+3
Molecular Weight	528.70 g/mol
Exact Mass	528.27
IUPAC Name	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)-N-(4-sulfamoylphenyl)nonanamide
SMILES	C[n+]1ccn2c1C[N+]1(CCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C21
InChI	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(27,35)36/h10-17,26H,3-9,18-20H2,1-2H3,(H2-,27,28,34,35,36)/q+2/p+1
InChIKey	VYUJVGNXSNYUBA-UHFFFAOYSA-O
XLogP	1.80
TPSA	106.88 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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)-N-(4-sulfamoylphenyl)nonanamide?

The IUPAC name of 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)-N-(4-sulfamoylphenyl)nonanamide (CID 90690742) is 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)-N-(4-sulfamoylphenyl)nonanamide.

What is the SMILES notation for 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)-N-(4-sulfamoylphenyl)nonanamide?

The canonical SMILES for 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)-N-(4-sulfamoylphenyl)nonanamide is C[n+]1ccn2c1C[N+]1(CCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C21.

What is the InChIKey of 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)-N-(4-sulfamoylphenyl)nonanamide?

The InChIKey is VYUJVGNXSNYUBA-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(27,35)36/h10-17,26H,3-9,18-20H2,1-2H3,(H2-,27,28,34,35,36)/q+2/p+1.

What are the key properties of 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)-N-(4-sulfamoylphenyl)nonanamide?

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)-N-(4-sulfamoylphenyl)nonanamide has a molecular weight of 528.70 g/mol, XLogP of 1.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-N-(4-sulfamoylphenyl)nonanamide is sourced from PubChem (CID 90690742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).