CID 170853657

C18H14N4Na2O8S2 — CID 170853657

IUPAC—
SMILESO=S(=O)(O)c1cccc(/N=N/c2cc(/N=N/c3cccc(S(=O)(=O)O)c3)c(O)cc2O)c1.[Na].[Na]
InChIInChI=1S/C18H14N4O8S2.2Na/c23-17-10-18(24)16(22-20-12-4-2-6-14(8-12)32(28,29)30)9-15(17)21-19-11-3-1-5-13(7-11)31(25,26)27;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/b21-19+,22-20+;;
InChIKeyPJHOSUYAELYHSK-JXYRNBIZSA-N
MW524.44 g/mol
LogP3.66
Rot. Bonds6

About CID 170853657

CID 170853657 (PubChem CID 170853657) has the molecular formula C18H14N4Na2O8S2 and a molecular weight of 524.44 g/mol.

Molecular Properties

Compound NameCID 170853657
PubChem CID170853657
Molecular FormulaC18H14N4Na2O8S2
Molecular Weight524.44 g/mol
Exact Mass524.00
IUPAC Name—
SMILESO=S(=O)(O)c1cccc(/N=N/c2cc(/N=N/c3cccc(S(=O)(=O)O)c3)c(O)cc2O)c1.[Na].[Na]
InChIInChI=1S/C18H14N4O8S2.2Na/c23-17-10-18(24)16(22-20-12-4-2-6-14(8-12)32(28,29)30)9-15(17)21-19-11-3-1-5-13(7-11)31(25,26)27;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/b21-19+,22-20+;;
InChIKeyPJHOSUYAELYHSK-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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Frequently Asked Questions

What is the IUPAC name of CID 170853657?
The IUPAC name of CID 170853657 (CID 170853657) is not available.
What is the SMILES notation for CID 170853657?
The canonical SMILES for CID 170853657 is O=S(=O)(O)c1cccc(/N=N/c2cc(/N=N/c3cccc(S(=O)(=O)O)c3)c(O)cc2O)c1.[Na].[Na].
What is the InChIKey of CID 170853657?
The InChIKey is PJHOSUYAELYHSK-JXYRNBIZSA-N. The full InChI is InChI=1S/C18H14N4O8S2.2Na/c23-17-10-18(24)16(22-20-12-4-2-6-14(8-12)32(28,29)30)9-15(17)21-19-11-3-1-5-13(7-11)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 170853657?
CID 170853657 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 170853657 is sourced from PubChem (CID 170853657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).