4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid

C22H33NO7S — CID 140910792

IUPAC4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid
SMILESCCC(O)COCCCCOCC(O)CN(C)c1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C22H33NO7S/c1-3-17(24)15-29-12-6-7-13-30-16-18(25)14-23(2)21-10-11-22(31(26,27)28)20-9-5-4-8-19(20)21/h4-5,8-11,17-18,24-25H,3,6-7,12-16H2,1-2H3,(H,26,27,28)
InChIKeyUNBVMLVARNTXIY-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.47
Rot. Bonds14

About 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid

4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid (PubChem CID 140910792) has the molecular formula C22H33NO7S and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid
PubChem CID140910792
Molecular FormulaC22H33NO7S
Molecular Weight455.57 g/mol
Exact Mass455.20
IUPAC Name4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid
SMILESCCC(O)COCCCCOCC(O)CN(C)c1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C22H33NO7S/c1-3-17(24)15-29-12-6-7-13-30-16-18(25)14-23(2)21-10-11-22(31(26,27)28)20-9-5-4-8-19(20)21/h4-5,8-11,17-18,24-25H,3,6-7,12-16H2,1-2H3,(H,26,27,28)
InChIKeyUNBVMLVARNTXIY-UHFFFAOYSA-N
XLogP2.47
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid?
The IUPAC name of 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid (CID 140910792) is 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid is CCC(O)COCCCCOCC(O)CN(C)c1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid?
The InChIKey is UNBVMLVARNTXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO7S/c1-3-17(24)15-29-12-6-7-13-30-16-18(25)14-23(2)21-10-11-22(31(26,27)28)20-9-5-4-8-19(20)21/h4-5,8-11,17-18,24-25H,3,6-7,12-16H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid?
4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid has a molecular weight of 455.57 g/mol, XLogP of 2.47, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]-methylamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 140910792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).