2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid

C29H41N8O6S2+3 — CID 90734111

IUPAC2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid
SMILESCC12n3cc[n+](CC(=O)O)c3C[N+]1(CCCCCCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1)Cc1n2cc[n+]1CC(=O)O
InChIInChI=1S/C29H38N8O6S2/c1-29-35-15-13-33(18-26(38)39)24(35)20-37(29,21-25-34(19-27(40)41)14-16-36(25)29)17-7-5-3-2-4-6-12-31-28(44)32-22-8-10-23(11-9-22)45(30,42)43/h8-11,13-16H,2-7,12,17-21H2,1H3,(H3-3,30,31,32,38,39,40,41,42,43,44)/p+3
InChIKeySZOIJSJJUJCFNN-UHFFFAOYSA-Q
MW661.83 g/mol
LogP1.03
Rot. Bonds15

About 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid

2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid (PubChem CID 90734111) has the molecular formula C29H41N8O6S2+3 and a molecular weight of 661.83 g/mol. Its IUPAC name is 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid
PubChem CID90734111
Molecular FormulaC29H41N8O6S2+3
Molecular Weight661.83 g/mol
Exact Mass661.26
IUPAC Name2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid
SMILESCC12n3cc[n+](CC(=O)O)c3C[N+]1(CCCCCCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1)Cc1n2cc[n+]1CC(=O)O
InChIInChI=1S/C29H38N8O6S2/c1-29-35-15-13-33(18-26(38)39)24(35)20-37(29,21-25-34(19-27(40)41)14-16-36(25)29)17-7-5-3-2-4-6-12-31-28(44)32-22-8-10-23(11-9-22)45(30,42)43/h8-11,13-16H,2-7,12,17-21H2,1H3,(H3-3,30,31,32,38,39,40,41,42,43,44)/p+3
InChIKeySZOIJSJJUJCFNN-UHFFFAOYSA-Q
XLogP1.03
TPSA176.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.83
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid?
The IUPAC name of 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid (CID 90734111) is 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid.
What is the SMILES notation for 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid?
The canonical SMILES for 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid is CC12n3cc[n+](CC(=O)O)c3C[N+]1(CCCCCCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1)Cc1n2cc[n+]1CC(=O)O.
What is the InChIKey of 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid?
The InChIKey is SZOIJSJJUJCFNN-UHFFFAOYSA-Q. The full InChI is InChI=1S/C29H38N8O6S2/c1-29-35-15-13-33(18-26(38)39)24(35)20-37(29,21-25-34(19-27(40)41)14-16-36(25)29)17-7-5-3-2-4-6-12-31-28(44)32-22-8-10-23(11-9-22)45(30,42)43/h8-11,13-16H,2-7,12,17-21H2,1H3,(H3-3,30,31,32,38,39,40,41,42,43,44)/p+3.
What are the key properties of 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid?
2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid has a molecular weight of 661.83 g/mol, XLogP of 1.03, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(carboxymethyl)-1-methyl-8-[8-[(4-sulfamoylphenyl)carbamothioylamino]octyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-5-yl]acetic acid is sourced from PubChem (CID 90734111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).