CID 170845155

C20H18N4NaO5S — CID 170845155

IUPAC—
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/c1ccc(O)cc1.[Na]
InChIInChI=1S/C20H18N4O5S.Na/c1-13-11-19(24-22-14-3-7-16(25)8-4-14)20(29-2)12-18(13)23-21-15-5-9-17(10-6-15)30(26,27)28;/h3-12,25H,1-2H3,(H,26,27,28);/b23-21+,24-22+;
InChIKeyRBGIFRAYVLIILC-BAYNMDCWSA-N
MW449.44 g/mol
LogP5.41
Rot. Bonds6

About CID 170845155

CID 170845155 (PubChem CID 170845155) has the molecular formula C20H18N4NaO5S and a molecular weight of 449.44 g/mol.

Molecular Properties

Compound NameCID 170845155
PubChem CID170845155
Molecular FormulaC20H18N4NaO5S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name—
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/c1ccc(O)cc1.[Na]
InChIInChI=1S/C20H18N4O5S.Na/c1-13-11-19(24-22-14-3-7-16(25)8-4-14)20(29-2)12-18(13)23-21-15-5-9-17(10-6-15)30(26,27)28;/h3-12,25H,1-2H3,(H,26,27,28);/b23-21+,24-22+;
InChIKeyRBGIFRAYVLIILC-BAYNMDCWSA-N
XLogP5.41
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 170845155?
The IUPAC name of CID 170845155 (CID 170845155) is not available.
What is the SMILES notation for CID 170845155?
The canonical SMILES for CID 170845155 is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/c1ccc(O)cc1.[Na].
What is the InChIKey of CID 170845155?
The InChIKey is RBGIFRAYVLIILC-BAYNMDCWSA-N. The full InChI is InChI=1S/C20H18N4O5S.Na/c1-13-11-19(24-22-14-3-7-16(25)8-4-14)20(29-2)12-18(13)23-21-15-5-9-17(10-6-15)30(26,27)28;/h3-12,25H,1-2H3,(H,26,27,28);/b23-21+,24-22+;.
What are the key properties of CID 170845155?
CID 170845155 has a molecular weight of 449.44 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845155 is sourced from PubChem (CID 170845155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).