8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid

C34H62N10O11S4 — CID 173262292

IUPAC8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid
SMILESNCCNS(=O)(=O)C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)O)C(S(=O)(=O)O)C1S(=O)(=O)O)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C34H62N10O11S4/c35-13-14-36-56(45,46)23-21-22(24(57(47,48)49)26(59(53,54)55)25(23)58(50,51)52)34-43-32-20-12-6-4-10-18(20)30(41-32)39-28-16-8-2-1-7-15(16)27(37-28)38-29-17-9-3-5-11-19(17)31(40-29)42-33(21)44-34/h15-34,36-44H,1-14,35H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyIJUMXUHGJWPIJC-UHFFFAOYSA-N
MW915.20 g/mol
LogP-2.94
Rot. Bonds7

About 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid

8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid (PubChem CID 173262292) has the molecular formula C34H62N10O11S4 and a molecular weight of 915.20 g/mol. Its IUPAC name is 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid.

Molecular Properties

Compound Name8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid
PubChem CID173262292
Molecular FormulaC34H62N10O11S4
Molecular Weight915.20 g/mol
Exact Mass914.35
IUPAC Name8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid
SMILESNCCNS(=O)(=O)C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)O)C(S(=O)(=O)O)C1S(=O)(=O)O)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C34H62N10O11S4/c35-13-14-36-56(45,46)23-21-22(24(57(47,48)49)26(59(53,54)55)25(23)58(50,51)52)34-43-32-20-12-6-4-10-18(20)30(41-32)39-28-16-8-2-1-7-15(16)27(37-28)38-29-17-9-3-5-11-19(17)31(40-29)42-33(21)44-34/h15-34,36-44H,1-14,35H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyIJUMXUHGJWPIJC-UHFFFAOYSA-N
XLogP-2.94
TPSA331.54 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.20
LogP ≤ 5-2.94
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid?
The IUPAC name of 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid (CID 173262292) is 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid.
What is the SMILES notation for 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid?
The canonical SMILES for 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid is NCCNS(=O)(=O)C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)O)C(S(=O)(=O)O)C1S(=O)(=O)O)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid?
The InChIKey is IJUMXUHGJWPIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N10O11S4/c35-13-14-36-56(45,46)23-21-22(24(57(47,48)49)26(59(53,54)55)25(23)58(50,51)52)34-43-32-20-12-6-4-10-18(20)30(41-32)39-28-16-8-2-1-7-15(16)27(37-28)38-29-17-9-3-5-11-19(17)31(40-29)42-33(21)44-34/h15-34,36-44H,1-14,35H2,(H,47,48,49)(H,50,51,52)(H,53,54,55).
What are the key properties of 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid?
8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid has a molecular weight of 915.20 g/mol, XLogP of -2.94, 7 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-trisulfonic acid is sourced from PubChem (CID 173262292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).