N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide

C31H48N6O3S+2 — CID 91129989

IUPACN-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide
SMILESC=C1C[N+]2(CCCCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C2(C)CC=CN1C
InChIInChI=1S/C31H47N6O3S/c1-26-24-37(25-30-35(4)21-22-36(30)31(37,2)19-13-20-34(26)3)23-12-10-8-6-5-7-9-11-14-29(38)33-27-15-17-28(18-16-27)41(32,39)40/h13,15-18,20-22H,1,5-12,14,19,23-25H2,2-4H3,(H2-,32,33,38,39,40)/q+1/p+1
InChIKeyYHUJTXJNXANVRV-UHFFFAOYSA-O
MW584.83 g/mol
LogP4.48
Rot. Bonds13

About N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide

N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide (PubChem CID 91129989) has the molecular formula C31H48N6O3S+2 and a molecular weight of 584.83 g/mol. Its IUPAC name is N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide.

Molecular Properties

Compound NameN-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide
PubChem CID91129989
Molecular FormulaC31H48N6O3S+2
Molecular Weight584.83 g/mol
Exact Mass584.35
IUPAC NameN-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide
SMILESC=C1C[N+]2(CCCCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C2(C)CC=CN1C
InChIInChI=1S/C31H47N6O3S/c1-26-24-37(25-30-35(4)21-22-36(30)31(37,2)19-13-20-34(26)3)23-12-10-8-6-5-7-9-11-14-29(38)33-27-15-17-28(18-16-27)41(32,39)40/h13,15-18,20-22H,1,5-12,14,19,23-25H2,2-4H3,(H2-,32,33,38,39,40)/q+1/p+1
InChIKeyYHUJTXJNXANVRV-UHFFFAOYSA-O
XLogP4.48
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.83
LogP ≤ 54.48
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 N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide?
The IUPAC name of N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide (CID 91129989) is N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide.
What is the SMILES notation for N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide?
The canonical SMILES for N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide is C=C1C[N+]2(CCCCCCCCCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)Cc3n(cc[n+]3C)C2(C)CC=CN1C.
What is the InChIKey of N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide?
The InChIKey is YHUJTXJNXANVRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H47N6O3S/c1-26-24-37(25-30-35(4)21-22-36(30)31(37,2)19-13-20-34(26)3)23-12-10-8-6-5-7-9-11-14-29(38)33-27-15-17-28(18-16-27)41(32,39)40/h13,15-18,20-22H,1,5-12,14,19,23-25H2,2-4H3,(H2-,32,33,38,39,40)/q+1/p+1.
What are the key properties of N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide?
N-(4-sulfamoylphenyl)-11-(1,5,11-trimethyl-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide has a molecular weight of 584.83 g/mol, XLogP of 4.48, 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-10-methylidene-2,11-diaza-5,8-diazoniatricyclo[6.6.0.02,6]tetradeca-3,5,12-trien-8-yl)undecanamide is sourced from PubChem (CID 91129989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).