octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

C24H62N10O38S6 — CID 172642697

About octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 172642697) has the molecular formula C24H62N10O38S6 and a molecular weight of 1291.19 g/mol. Its IUPAC name is octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 172642697
• Molecular Formula: C24H62N10O38S6
• Molecular Weight: 1291.19 g/mol
• Exact Mass: 1290.16
• IUPAC Name: octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(OC2C(COS(=O)(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C4O)C(OS(=O)(=O)[O-])C3O)C(NS(=O)(=O)[O-])C2O)O1.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C24H38N2O38S6.8H3N/c27-4-1-5(19(31)32)57-23(13(4)63-69(48,49)50)59-15-7(3-55-68(45,46)47)58-22(9(11(15)29)26-66(39,40)41)61-16-12(30)17(64-70(51,52)53)24(62-18(16)20(33)34)60-14-6(2-54-67(42,43)44)56-21(35)8(10(14)28)25-65(36,37)38;;;;;;;;/h1,4,6-18,21-30,35H,2-3H2,(H,31,32)(H,33,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);8*1H3
• InChIKey: HGZPBSWMRKZNBE-UHFFFAOYSA-N
• XLogP: -12.02
• TPSA: 942.20 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.19
LogP ≤ 5	-12.02
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 172642697) is octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(OC2C(COS(=O)(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C4O)C(OS(=O)(=O)[O-])C3O)C(NS(=O)(=O)[O-])C2O)O1.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].

What is the InChIKey of octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is HGZPBSWMRKZNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O38S6.8H3N/c27-4-1-5(19(31)32)57-23(13(4)63-69(48,49)50)59-15-7(3-55-68(45,46)47)58-22(9(11(15)29)26-66(39,40)41)61-16-12(30)17(64-70(51,52)53)24(62-18(16)20(33)34)60-14-6(2-54-67(42,43)44)56-21(35)8(10(14)28)25-65(36,37)38;;;;;;;;/h1,4,6-18,21-30,35H,2-3H2,(H,31,32)(H,33,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);8*1H3.

What are the key properties of octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 1291.19 g/mol, XLogP of -12.02, 22 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 172642697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).