molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid

C20H28N2O9S2 — CID 157075089

IUPACmolecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid
SMILESO=C(CSC1OC(CO)C(O)C(O)C1O)NCCNc1cccc2c(S(=O)(=O)O)cccc12.[H][H]
InChIInChI=1S/C20H26N2O9S2.H2/c23-9-14-17(25)18(26)19(27)20(31-14)32-10-16(24)22-8-7-21-13-5-1-4-12-11(13)3-2-6-15(12)33(28,29)30;/h1-6,14,17-21,23,25-27H,7-10H2,(H,22,24)(H,28,29,30);1H
InChIKeyACWMTSFPKGASIY-UHFFFAOYSA-N
MW504.58 g/mol
LogP-0.61
Rot. Bonds9

About molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid

molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid (PubChem CID 157075089) has the molecular formula C20H28N2O9S2 and a molecular weight of 504.58 g/mol. Its IUPAC name is molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Namemolecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid
PubChem CID157075089
Molecular FormulaC20H28N2O9S2
Molecular Weight504.58 g/mol
Exact Mass504.12
IUPAC Namemolecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid
SMILESO=C(CSC1OC(CO)C(O)C(O)C1O)NCCNc1cccc2c(S(=O)(=O)O)cccc12.[H][H]
InChIInChI=1S/C20H26N2O9S2.H2/c23-9-14-17(25)18(26)19(27)20(31-14)32-10-16(24)22-8-7-21-13-5-1-4-12-11(13)3-2-6-15(12)33(28,29)30;/h1-6,14,17-21,23,25-27H,7-10H2,(H,22,24)(H,28,29,30);1H
InChIKeyACWMTSFPKGASIY-UHFFFAOYSA-N
XLogP-0.61
TPSA185.65 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 5-0.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid?
The IUPAC name of molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid (CID 157075089) is molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid?
The canonical SMILES for molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid is O=C(CSC1OC(CO)C(O)C(O)C1O)NCCNc1cccc2c(S(=O)(=O)O)cccc12.[H][H].
What is the InChIKey of molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid?
The InChIKey is ACWMTSFPKGASIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O9S2.H2/c23-9-14-17(25)18(26)19(27)20(31-14)32-10-16(24)22-8-7-21-13-5-1-4-12-11(13)3-2-6-15(12)33(28,29)30;/h1-6,14,17-21,23,25-27H,7-10H2,(H,22,24)(H,28,29,30);1H.
What are the key properties of molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid?
molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid has a molecular weight of 504.58 g/mol, XLogP of -0.61, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 157075089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).