CID 170844913

C26H20N6Na2O7S — CID 170844913

IUPAC—
SMILESO=C(Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1)Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[Na].[Na]
InChIInChI=1S/C26H20N6O7S.2Na/c33-24-13-12-21(15-23(24)25(34)35)32-30-19-10-6-17(7-11-19)28-26(36)27-16-4-8-18(9-5-16)29-31-20-2-1-3-22(14-20)40(37,38)39;;/h1-15,33H,(H,34,35)(H2,27,28,36)(H,37,38,39);;/b31-29+,32-30+;;
InChIKeySSOXJVPGOKFZEU-FBYWTXOISA-N
MW606.53 g/mol
LogP6.05
Rot. Bonds8

About CID 170844913

CID 170844913 (PubChem CID 170844913) has the molecular formula C26H20N6Na2O7S and a molecular weight of 606.53 g/mol.

Molecular Properties

Compound NameCID 170844913
PubChem CID170844913
Molecular FormulaC26H20N6Na2O7S
Molecular Weight606.53 g/mol
Exact Mass606.09
IUPAC Name—
SMILESO=C(Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1)Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[Na].[Na]
InChIInChI=1S/C26H20N6O7S.2Na/c33-24-13-12-21(15-23(24)25(34)35)32-30-19-10-6-17(7-11-19)28-26(36)27-16-4-8-18(9-5-16)29-31-20-2-1-3-22(14-20)40(37,38)39;;/h1-15,33H,(H,34,35)(H2,27,28,36)(H,37,38,39);;/b31-29+,32-30+;;
InChIKeySSOXJVPGOKFZEU-FBYWTXOISA-N
XLogP6.05
TPSA202.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 56.05
H-Bond Donors ≤ 55
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

CID 170854418
CID 170854418
3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 153494430
trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137255453
2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
CID 22706692
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
CID 135409868
5-[[4-(ethenylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 4076883
CID 137177090
CID 137177090
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
5-[[4-[(4-amino-3-methylbenzoyl)amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 3022919
3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 21339241

Frequently Asked Questions

What is the IUPAC name of CID 170844913?
The IUPAC name of CID 170844913 (CID 170844913) is not available.
What is the SMILES notation for CID 170844913?
The canonical SMILES for CID 170844913 is O=C(Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1)Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[Na].[Na].
What is the InChIKey of CID 170844913?
The InChIKey is SSOXJVPGOKFZEU-FBYWTXOISA-N. The full InChI is InChI=1S/C26H20N6O7S.2Na/c33-24-13-12-21(15-23(24)25(34)35)32-30-19-10-6-17(7-11-19)28-26(36)27-16-4-8-18(9-5-16)29-31-20-2-1-3-22(14-20)40(37,38)39;;/h1-15,33H,(H,34,35)(H2,27,28,36)(H,37,38,39);;/b31-29+,32-30+;;.
What are the key properties of CID 170844913?
CID 170844913 has a molecular weight of 606.53 g/mol, XLogP of 6.05, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844913 is sourced from PubChem (CID 170844913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).