N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide

C29H44N7O3S+3 — CID 90688091

IUPACN-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide
SMILESC[n+]1ccn2c1C[N+]1(CCCCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C21C
InChIInChI=1S/C29H43N7O3S/c1-29-34-19-17-32(2)27(34)22-36(29,23-28-33(3)18-20-35(28)29)21-11-9-7-5-4-6-8-10-12-26(37)31-24-13-15-25(16-14-24)40(30,38)39/h13-20H,4-12,21-23H2,1-3H3,(H2-,30,31,37,38,39)/q+2/p+1
InChIKeyXJJCMJVHLDDPIB-UHFFFAOYSA-O
MW570.78 g/mol
LogP2.76
Rot. Bonds13

About N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-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-sulfamoylphenyl)-11-(1,5,11-trimethyl-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 90688091) has the molecular formula C29H44N7O3S+3 and a molecular weight of 570.78 g/mol. Its IUPAC name is N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-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 NameN-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide
PubChem CID90688091
Molecular FormulaC29H44N7O3S+3
Molecular Weight570.78 g/mol
Exact Mass570.32
IUPAC NameN-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide
SMILESC[n+]1ccn2c1C[N+]1(CCCCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C21C
InChIInChI=1S/C29H43N7O3S/c1-29-34-19-17-32(2)27(34)22-36(29,23-28-33(3)18-20-35(28)29)21-11-9-7-5-4-6-8-10-12-26(37)31-24-13-15-25(16-14-24)40(30,38)39/h13-20H,4-12,21-23H2,1-3H3,(H2-,30,31,37,38,39)/q+2/p+1
InChIKeyXJJCMJVHLDDPIB-UHFFFAOYSA-O
XLogP2.76
TPSA106.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.78
LogP ≤ 52.76
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'}

Analyze N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide with MolForge

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Related Compounds

CID 59408625
CID 59408625
CID 59404287
CID 59404287
CID 59404300
CID 59404300
CID 59404329
CID 59404329
CID 59408659
CID 59408659
CID 68408037
CID 68408037
CID 72836847
CID 72836847
CID 90690742
CID 90690742
CID 90734111
CID 90734111
CID 90766974
CID 90766974
CID 91011737
CID 91011737
CID 91129989
CID 91129989

Frequently Asked Questions

What is the IUPAC name of N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-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-sulfamoylphenyl)-11-(1,5,11-trimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)undecanamide (CID 90688091) is N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-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-sulfamoylphenyl)-11-(1,5,11-trimethyl-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-sulfamoylphenyl)-11-(1,5,11-trimethyl-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(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C21C.
What is the InChIKey of N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-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 XJJCMJVHLDDPIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H43N7O3S/c1-29-34-19-17-32(2)27(34)22-36(29,23-28-33(3)18-20-35(28)29)21-11-9-7-5-4-6-8-10-12-26(37)31-24-13-15-25(16-14-24)40(30,38)39/h13-20H,4-12,21-23H2,1-3H3,(H2-,30,31,37,38,39)/q+2/p+1.
What are the key properties of N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-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-sulfamoylphenyl)-11-(1,5,11-trimethyl-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 570.78 g/mol, XLogP of 2.76, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-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 90688091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).