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)-N-(4-sulfamoylphenyl)undecanamide

C28H42N7O3S+3 — CID 91011737

IUPAC11-(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)undecanamide
SMILESC[n+]1ccn2c1C[N+]1(CCCCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C21
InChIInChI=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(29,37)38/h12-19,28H,3-11,20-22H2,1-2H3,(H2-,29,30,36,37,38)/q+2/p+1
InChIKeyNAPPDTBYQNLXQJ-UHFFFAOYSA-O
MW556.76 g/mol
LogP2.58
Rot. Bonds13

About 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)-N-(4-sulfamoylphenyl)undecanamide

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)-N-(4-sulfamoylphenyl)undecanamide (PubChem CID 91011737) has the molecular formula C28H42N7O3S+3 and a molecular weight of 556.76 g/mol. Its IUPAC name is 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)-N-(4-sulfamoylphenyl)undecanamide.

Molecular Properties

Compound Name11-(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)undecanamide
PubChem CID91011737
Molecular FormulaC28H42N7O3S+3
Molecular Weight556.76 g/mol
Exact Mass556.31
IUPAC Name11-(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)undecanamide
SMILESC[n+]1ccn2c1C[N+]1(CCCCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C21
InChIInChI=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(29,37)38/h12-19,28H,3-11,20-22H2,1-2H3,(H2-,29,30,36,37,38)/q+2/p+1
InChIKeyNAPPDTBYQNLXQJ-UHFFFAOYSA-O
XLogP2.58
TPSA106.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.76
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 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)-N-(4-sulfamoylphenyl)undecanamide?
The IUPAC name of 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)-N-(4-sulfamoylphenyl)undecanamide (CID 91011737) is 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)-N-(4-sulfamoylphenyl)undecanamide.
What is the SMILES notation for 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)-N-(4-sulfamoylphenyl)undecanamide?
The canonical SMILES for 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)-N-(4-sulfamoylphenyl)undecanamide is C[n+]1ccn2c1C[N+]1(CCCCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C21.
What is the InChIKey of 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)-N-(4-sulfamoylphenyl)undecanamide?
The InChIKey is NAPPDTBYQNLXQJ-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(29,37)38/h12-19,28H,3-11,20-22H2,1-2H3,(H2-,29,30,36,37,38)/q+2/p+1.
What are the key properties of 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)-N-(4-sulfamoylphenyl)undecanamide?
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)-N-(4-sulfamoylphenyl)undecanamide has a molecular weight of 556.76 g/mol, XLogP of 2.58, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-N-(4-sulfamoylphenyl)undecanamide is sourced from PubChem (CID 91011737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).