CID 170853974

C16H14N4NaO4S — CID 170853974

IUPAC—
SMILESNc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)cc1.[Na]
InChIInChI=1S/C16H14N4O4S.Na/c17-10-2-4-11(5-3-10)19-20-16-13(18)6-1-9-7-12(25(22,23)24)8-14(21)15(9)16;/h1-8,21H,17-18H2,(H,22,23,24);/b20-19+;
InChIKeyQVCOARQXHGNWJY-RZLHGTIFSA-N
MW381.37 g/mol
LogP2.99
Rot. Bonds3

About CID 170853974

CID 170853974 (PubChem CID 170853974) has the molecular formula C16H14N4NaO4S and a molecular weight of 381.37 g/mol.

Molecular Properties

Compound NameCID 170853974
PubChem CID170853974
Molecular FormulaC16H14N4NaO4S
Molecular Weight381.37 g/mol
Exact Mass381.06
IUPAC Name—
SMILESNc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)cc1.[Na]
InChIInChI=1S/C16H14N4O4S.Na/c17-10-2-4-11(5-3-10)19-20-16-13(18)6-1-9-7-12(25(22,23)24)8-14(21)15(9)16;/h1-8,21H,17-18H2,(H,22,23,24);/b20-19+;
InChIKeyQVCOARQXHGNWJY-RZLHGTIFSA-N
XLogP2.99
TPSA151.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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

6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3023377
6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135755784
5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917521
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136786560
CID 170846621
CID 170846621
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136714800
CID 137221871
CID 137221871
CID 156592425
CID 156592425
CID 137235002
CID 137235002
sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135764832
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803

Frequently Asked Questions

What is the IUPAC name of CID 170853974?
The IUPAC name of CID 170853974 (CID 170853974) is not available.
What is the SMILES notation for CID 170853974?
The canonical SMILES for CID 170853974 is Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)cc1.[Na].
What is the InChIKey of CID 170853974?
The InChIKey is QVCOARQXHGNWJY-RZLHGTIFSA-N. The full InChI is InChI=1S/C16H14N4O4S.Na/c17-10-2-4-11(5-3-10)19-20-16-13(18)6-1-9-7-12(25(22,23)24)8-14(21)15(9)16;/h1-8,21H,17-18H2,(H,22,23,24);/b20-19+;.
What are the key properties of CID 170853974?
CID 170853974 has a molecular weight of 381.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170853974 is sourced from PubChem (CID 170853974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).