CID 170847208

C26H18N2NaO6S — CID 170847208

IUPAC—
SMILESO=C1c2ccccc2C(=O)c2c(O)c(Nc3ccccc3)cc(NOS(=O)(=O)c3ccccc3)c21.[Na]
InChIInChI=1S/C26H18N2O6S.Na/c29-24-18-13-7-8-14-19(18)25(30)23-22(24)20(28-34-35(32,33)17-11-5-2-6-12-17)15-21(26(23)31)27-16-9-3-1-4-10-16;/h1-15,27-28,31H;
InChIKeyIOQKSJVEXQIWDM-UHFFFAOYSA-N
MW509.50 g/mol
LogP4.26
Rot. Bonds6

About CID 170847208

CID 170847208 (PubChem CID 170847208) has the molecular formula C26H18N2NaO6S and a molecular weight of 509.50 g/mol.

Molecular Properties

Compound NameCID 170847208
PubChem CID170847208
Molecular FormulaC26H18N2NaO6S
Molecular Weight509.50 g/mol
Exact Mass509.08
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)c2c(O)c(Nc3ccccc3)cc(NOS(=O)(=O)c3ccccc3)c21.[Na]
InChIInChI=1S/C26H18N2O6S.Na/c29-24-18-13-7-8-14-19(18)25(30)23-22(24)20(28-34-35(32,33)17-11-5-2-6-12-17)15-21(26(23)31)27-16-9-3-1-4-10-16;/h1-15,27-28,31H;
InChIKeyIOQKSJVEXQIWDM-UHFFFAOYSA-N
XLogP4.26
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1,4-dianilino-6-hydroxyanthracene-9,10-dione
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N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
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1-amino-4-anilinoanthracene-9,10-dione
CID 20419
(2-fluoroanilino) benzenesulfonate
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1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
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anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
1-anilino-4-phenylsulfanylanthracene-9,10-dione
CID 154117825
2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
CID 90724436
anilino 3-methylbenzenesulfonate
CID 54430055
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid
CID 164971915

Frequently Asked Questions

What is the IUPAC name of CID 170847208?
The IUPAC name of CID 170847208 (CID 170847208) is not available.
What is the SMILES notation for CID 170847208?
The canonical SMILES for CID 170847208 is O=C1c2ccccc2C(=O)c2c(O)c(Nc3ccccc3)cc(NOS(=O)(=O)c3ccccc3)c21.[Na].
What is the InChIKey of CID 170847208?
The InChIKey is IOQKSJVEXQIWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O6S.Na/c29-24-18-13-7-8-14-19(18)25(30)23-22(24)20(28-34-35(32,33)17-11-5-2-6-12-17)15-21(26(23)31)27-16-9-3-1-4-10-16;/h1-15,27-28,31H;.
What are the key properties of CID 170847208?
CID 170847208 has a molecular weight of 509.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170847208 is sourced from PubChem (CID 170847208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).