CID 170841045

C20H18N4NaO5S — CID 170841045

IUPAC—
SMILESCc1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)cc2O)c(C)c1.[Na]
InChIInChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)9-12)22-24-18-10-17(19(25)11-20(18)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,25-26H,1-2H3,(H,27,28,29);/b23-21+,24-22+;
InChIKeyXRDCMSSUWQVRIC-BAYNMDCWSA-N
MW449.44 g/mol
LogP5.41
Rot. Bonds5

About CID 170841045

CID 170841045 (PubChem CID 170841045) has the molecular formula C20H18N4NaO5S and a molecular weight of 449.44 g/mol.

Molecular Properties

Compound NameCID 170841045
PubChem CID170841045
Molecular FormulaC20H18N4NaO5S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name—
SMILESCc1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)cc2O)c(C)c1.[Na]
InChIInChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)9-12)22-24-18-10-17(19(25)11-20(18)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,25-26H,1-2H3,(H,27,28,29);/b23-21+,24-22+;
InChIKeyXRDCMSSUWQVRIC-BAYNMDCWSA-N
XLogP5.41
TPSA144.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.41
H-Bond Donors ≤ 53
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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Related Compounds

sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
CID 135570494
CID 170845739
CID 170845739
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 136728610
5-methyl-2-[(4-methylphenyl)diazenyl]phenol
CID 135467997
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonamide
CID 175543778
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
5-[(2,4-dimethylphenyl)diazenyl]-2-hydroxybenzaldehyde
CID 136794282
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

Frequently Asked Questions

What is the IUPAC name of CID 170841045?
The IUPAC name of CID 170841045 (CID 170841045) is not available.
What is the SMILES notation for CID 170841045?
The canonical SMILES for CID 170841045 is Cc1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)cc2O)c(C)c1.[Na].
What is the InChIKey of CID 170841045?
The InChIKey is XRDCMSSUWQVRIC-BAYNMDCWSA-N. The full InChI is InChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)9-12)22-24-18-10-17(19(25)11-20(18)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,25-26H,1-2H3,(H,27,28,29);/b23-21+,24-22+;.
What are the key properties of CID 170841045?
CID 170841045 has a molecular weight of 449.44 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170841045 is sourced from PubChem (CID 170841045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).