CID 170845739

C18H14N4Na2O8S2 — CID 170845739

IUPAC—
SMILESO=S(=O)(O)c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)cc2O)cc1.[Na].[Na]
InChIInChI=1S/C18H14N4O8S2.2Na/c23-17-10-18(24)16(22-20-12-3-7-14(8-4-12)32(28,29)30)9-15(17)21-19-11-1-5-13(6-2-11)31(25,26)27;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/b21-19+,22-20+;;
InChIKeyHGLZVDQIHHSNMC-JXYRNBIZSA-N
MW524.44 g/mol
LogP3.66
Rot. Bonds6

About CID 170845739

CID 170845739 (PubChem CID 170845739) has the molecular formula C18H14N4Na2O8S2 and a molecular weight of 524.44 g/mol.

Molecular Properties

Compound NameCID 170845739
PubChem CID170845739
Molecular FormulaC18H14N4Na2O8S2
Molecular Weight524.44 g/mol
Exact Mass524.00
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)cc2O)cc1.[Na].[Na]
InChIInChI=1S/C18H14N4O8S2.2Na/c23-17-10-18(24)16(22-20-12-3-7-14(8-4-12)32(28,29)30)9-15(17)21-19-11-1-5-13(6-2-11)31(25,26)27;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/b21-19+,22-20+;;
InChIKeyHGLZVDQIHHSNMC-JXYRNBIZSA-N
XLogP3.66
TPSA198.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
CID 170841045
CID 170841045
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 136728610
4-[[2-hydroxy-5-[10,15,20-tris[4-hydroxy-3-[(4-sulfophenyl)diazenyl]phenyl]-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]diazenyl]benzenesulfonic acid
CID 25199406
sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
CID 135570494
5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 165363694
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
CID 137190326
CID 137190326
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
2-[(4-ethenylsulfonylphenyl)diazenyl]-4-fluorophenol
CID 136954019
2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate
CID 136880485
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570

Frequently Asked Questions

What is the IUPAC name of CID 170845739?
The IUPAC name of CID 170845739 (CID 170845739) is not available.
What is the SMILES notation for CID 170845739?
The canonical SMILES for CID 170845739 is O=S(=O)(O)c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)cc2O)cc1.[Na].[Na].
What is the InChIKey of CID 170845739?
The InChIKey is HGLZVDQIHHSNMC-JXYRNBIZSA-N. The full InChI is InChI=1S/C18H14N4O8S2.2Na/c23-17-10-18(24)16(22-20-12-3-7-14(8-4-12)32(28,29)30)9-15(17)21-19-11-1-5-13(6-2-11)31(25,26)27;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/b21-19+,22-20+;;.
What are the key properties of CID 170845739?
CID 170845739 has a molecular weight of 524.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845739 is sourced from PubChem (CID 170845739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).