tetragallium;tris(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-trisulfonate);trichloride

C96H159Cl3Ga4N24O27S9 — CID 173010370

IUPACtetragallium;tris(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-trisulfonate);trichloride
SMILESO=S(=O)([O-])C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cl-].[Cl-].[Cl-].[Ga+3].[Ga+3].[Ga+3].[Ga+3]
InChIInChI=1S/3C32H56N8O9S3.3ClH.4Ga/c3*41-50(42,43)21-13-20-22(24(52(47,48)49)23(21)51(44,45)46)32-39-30-19-12-6-5-11-18(19)28(37-30)35-26-15-8-2-1-7-14(15)25(33-26)34-27-16-9-3-4-10-17(16)29(36-27)38-31(20)40-32;;;;;;;/h3*14-40H,1-13H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);3*1H;;;;/q;;;;;;4*+3/p-12
InChIKeyWUINDYWZWPIYMV-UHFFFAOYSA-B
MW2755.32 g/mol
LogP-15.98
Rot. Bonds9

About tetragallium;tris(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-trisulfonate);trichloride

tetragallium;tris(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-trisulfonate);trichloride (PubChem CID 173010370) has the molecular formula C96H159Cl3Ga4N24O27S9 and a molecular weight of 2755.32 g/mol. Its IUPAC name is tetragallium;tris(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-trisulfonate);trichloride.

Molecular Properties

Compound Nametetragallium;tris(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-trisulfonate);trichloride
PubChem CID173010370
Molecular FormulaC96H159Cl3Ga4N24O27S9
Molecular Weight2755.32 g/mol
Exact Mass2748.54
IUPAC Nametetragallium;tris(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-trisulfonate);trichloride
SMILESO=S(=O)([O-])C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cl-].[Cl-].[Cl-].[Ga+3].[Ga+3].[Ga+3].[Ga+3]
InChIInChI=1S/3C32H56N8O9S3.3ClH.4Ga/c3*41-50(42,43)21-13-20-22(24(52(47,48)49)23(21)51(44,45)46)32-39-30-19-12-6-5-11-18(19)28(37-30)35-26-15-8-2-1-7-14(15)25(33-26)34-27-16-9-3-4-10-17(16)29(36-27)38-31(20)40-32;;;;;;;/h3*14-40H,1-13H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);3*1H;;;;/q;;;;;;4*+3/p-12
InChIKeyWUINDYWZWPIYMV-UHFFFAOYSA-B
XLogP-15.98
TPSA803.52 Ų
H-Bond Donors24
H-Bond Acceptors51
Rotatable Bonds9
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002755.32
LogP ≤ 5-15.98
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze tetragallium;tris(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-trisulfonate);trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetragallium;tris(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-trisulfonate);trichloride?
The IUPAC name of tetragallium;tris(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-trisulfonate);trichloride (CID 173010370) is tetragallium;tris(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-trisulfonate);trichloride.
What is the SMILES notation for tetragallium;tris(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-trisulfonate);trichloride?
The canonical SMILES for tetragallium;tris(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-trisulfonate);trichloride is O=S(=O)([O-])C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cl-].[Cl-].[Cl-].[Ga+3].[Ga+3].[Ga+3].[Ga+3].
What is the InChIKey of tetragallium;tris(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-trisulfonate);trichloride?
The InChIKey is WUINDYWZWPIYMV-UHFFFAOYSA-B. The full InChI is InChI=1S/3C32H56N8O9S3.3ClH.4Ga/c3*41-50(42,43)21-13-20-22(24(52(47,48)49)23(21)51(44,45)46)32-39-30-19-12-6-5-11-18(19)28(37-30)35-26-15-8-2-1-7-14(15)25(33-26)34-27-16-9-3-4-10-17(16)29(36-27)38-31(20)40-32;;;;;;;/h3*14-40H,1-13H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);3*1H;;;;/q;;;;;;4*+3/p-12.
What are the key properties of tetragallium;tris(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-trisulfonate);trichloride?
tetragallium;tris(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-trisulfonate);trichloride has a molecular weight of 2755.32 g/mol, XLogP of -15.98, 9 rotatable bonds, 24 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tetragallium;tris(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-trisulfonate);trichloride is sourced from PubChem (CID 173010370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).