CID 170839374

C16H12N2Na2O7S2 — CID 170839374

IUPAC—
SMILESO=S(=O)(O)c1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1.[Na].[Na]
InChIInChI=1S/C16H12N2O7S2.2Na/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/b18-17+;;
InChIKeyNHMNDFZRGGREIN-QIKYXUGXSA-N
MW454.39 g/mol
LogP2.69
Rot. Bonds4

About CID 170839374

CID 170839374 (PubChem CID 170839374) has the molecular formula C16H12N2Na2O7S2 and a molecular weight of 454.39 g/mol.

Molecular Properties

Compound NameCID 170839374
PubChem CID170839374
Molecular FormulaC16H12N2Na2O7S2
Molecular Weight454.39 g/mol
Exact Mass453.99
IUPAC Name—
SMILESO=S(=O)(O)c1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1.[Na].[Na]
InChIInChI=1S/C16H12N2O7S2.2Na/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/b18-17+;;
InChIKeyNHMNDFZRGGREIN-QIKYXUGXSA-N
XLogP2.69
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170850429
CID 170850429
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
CID 137221884
CID 137221884
3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
CID 135984927
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
CID 137221760
CID 137221760
CID 137235039
CID 137235039

Frequently Asked Questions

What is the IUPAC name of CID 170839374?
The IUPAC name of CID 170839374 (CID 170839374) is not available.
What is the SMILES notation for CID 170839374?
The canonical SMILES for CID 170839374 is O=S(=O)(O)c1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1.[Na].[Na].
What is the InChIKey of CID 170839374?
The InChIKey is NHMNDFZRGGREIN-QIKYXUGXSA-N. The full InChI is InChI=1S/C16H12N2O7S2.2Na/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/b18-17+;;.
What are the key properties of CID 170839374?
CID 170839374 has a molecular weight of 454.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170839374 is sourced from PubChem (CID 170839374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).