(7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate

C23H21NO4S — CID 123341372

IUPAC(7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCc1cc2cccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2cc1O
InChIInChI=1S/C23H21NO4S/c1-15-13-16-7-4-11-22(19(16)14-21(15)25)28-29(26,27)23-12-6-8-17-18(23)9-5-10-20(17)24(2)3/h4-14,25H,1-3H3
InChIKeyLBHWCHYFQRYFJF-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.84
Rot. Bonds4

About (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate

(7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 123341372) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name(7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID123341372
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name(7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCc1cc2cccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2cc1O
InChIInChI=1S/C23H21NO4S/c1-15-13-16-7-4-11-22(19(16)14-21(15)25)28-29(26,27)23-12-6-8-17-18(23)9-5-10-20(17)24(2)3/h4-14,25H,1-3H3
InChIKeyLBHWCHYFQRYFJF-UHFFFAOYSA-N
XLogP4.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate (CID 123341372) is (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate is Cc1cc2cccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2cc1O.
What is the InChIKey of (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is LBHWCHYFQRYFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-15-13-16-7-4-11-22(19(16)14-21(15)25)28-29(26,27)23-12-6-8-17-18(23)9-5-10-20(17)24(2)3/h4-14,25H,1-3H3.
What are the key properties of (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate?
(7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 407.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-6-methylnaphthalen-1-yl) 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 123341372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).