CID 170841645

C21H20N4NaO6S — CID 170841645

IUPAC—
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2OC)c(C)cc1/N=N/c1ccc(O)cc1.[Na]
InChIInChI=1S/C21H20N4O6S.Na/c1-13-10-18(24-22-14-4-6-15(26)7-5-14)21(31-3)12-17(13)23-25-19-11-16(32(27,28)29)8-9-20(19)30-2;/h4-12,26H,1-3H3,(H,27,28,29);/b24-22+,25-23+;
InChIKeyVIJPVCXBBQXLBG-ZDWKHXMKSA-N
MW479.47 g/mol
LogP5.41
Rot. Bonds7

About CID 170841645

CID 170841645 (PubChem CID 170841645) has the molecular formula C21H20N4NaO6S and a molecular weight of 479.47 g/mol.

Molecular Properties

Compound NameCID 170841645
PubChem CID170841645
Molecular FormulaC21H20N4NaO6S
Molecular Weight479.47 g/mol
Exact Mass479.10
IUPAC Name—
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2OC)c(C)cc1/N=N/c1ccc(O)cc1.[Na]
InChIInChI=1S/C21H20N4O6S.Na/c1-13-10-18(24-22-14-4-6-15(26)7-5-14)21(31-3)12-17(13)23-25-19-11-16(32(27,28)29)8-9-20(19)30-2;/h4-12,26H,1-3H3,(H,27,28,29);/b24-22+,25-23+;
InChIKeyVIJPVCXBBQXLBG-ZDWKHXMKSA-N
XLogP5.41
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 92953866
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid
CID 89345722
[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
CID 6441783
5-[(2-methoxy-5-methylphenyl)diazenyl]-8-phenyldiazenylnaphthalene-2-sulfonic acid
CID 20569284
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137492596
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
CID 170841644
CID 170841644
4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 144569056

Frequently Asked Questions

What is the IUPAC name of CID 170841645?
The IUPAC name of CID 170841645 (CID 170841645) is not available.
What is the SMILES notation for CID 170841645?
The canonical SMILES for CID 170841645 is COc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2OC)c(C)cc1/N=N/c1ccc(O)cc1.[Na].
What is the InChIKey of CID 170841645?
The InChIKey is VIJPVCXBBQXLBG-ZDWKHXMKSA-N. The full InChI is InChI=1S/C21H20N4O6S.Na/c1-13-10-18(24-22-14-4-6-15(26)7-5-14)21(31-3)12-17(13)23-25-19-11-16(32(27,28)29)8-9-20(19)30-2;/h4-12,26H,1-3H3,(H,27,28,29);/b24-22+,25-23+;.
What are the key properties of CID 170841645?
CID 170841645 has a molecular weight of 479.47 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170841645 is sourced from PubChem (CID 170841645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).