CID 170845569

C20H15N3NaO3S — CID 170845569

IUPAC—
SMILESNc1ccc(/N=N/c2cccc3ccccc23)c2ccc(S(=O)(=O)O)cc12.[Na]
InChIInChI=1S/C20H15N3O3S.Na/c21-18-10-11-20(16-9-8-14(12-17(16)18)27(24,25)26)23-22-19-7-3-5-13-4-1-2-6-15(13)19;/h1-12H,21H2,(H,24,25,26);/b23-22+;
InChIKeyWHQNNWNYBOJGSE-PGCQSHBKSA-N
MW400.42 g/mol
LogP4.86
Rot. Bonds3

About CID 170845569

CID 170845569 (PubChem CID 170845569) has the molecular formula C20H15N3NaO3S and a molecular weight of 400.42 g/mol.

Molecular Properties

Compound NameCID 170845569
PubChem CID170845569
Molecular FormulaC20H15N3NaO3S
Molecular Weight400.42 g/mol
Exact Mass400.07
IUPAC Name—
SMILESNc1ccc(/N=N/c2cccc3ccccc23)c2ccc(S(=O)(=O)O)cc12.[Na]
InChIInChI=1S/C20H15N3O3S.Na/c21-18-10-11-20(16-9-8-14(12-17(16)18)27(24,25)26)23-22-19-7-3-5-13-4-1-2-6-15(13)19;/h1-12H,21H2,(H,24,25,26);/b23-22+;
InChIKeyWHQNNWNYBOJGSE-PGCQSHBKSA-N
XLogP4.86
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
[3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium
CID 139649873
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
8-amino-4-hydroxy-5-[[4-[[5-hydroxy-7-sulfo-4-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 162697049
5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88888496
5-[(3-amino-4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135665142
3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid
CID 88888503
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900

Frequently Asked Questions

What is the IUPAC name of CID 170845569?
The IUPAC name of CID 170845569 (CID 170845569) is not available.
What is the SMILES notation for CID 170845569?
The canonical SMILES for CID 170845569 is Nc1ccc(/N=N/c2cccc3ccccc23)c2ccc(S(=O)(=O)O)cc12.[Na].
What is the InChIKey of CID 170845569?
The InChIKey is WHQNNWNYBOJGSE-PGCQSHBKSA-N. The full InChI is InChI=1S/C20H15N3O3S.Na/c21-18-10-11-20(16-9-8-14(12-17(16)18)27(24,25)26)23-22-19-7-3-5-13-4-1-2-6-15(13)19;/h1-12H,21H2,(H,24,25,26);/b23-22+;.
What are the key properties of CID 170845569?
CID 170845569 has a molecular weight of 400.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845569 is sourced from PubChem (CID 170845569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).