CID 137180855

C22H17N5Na2O7S2 — CID 137180855

IUPAC—
SMILESNc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1.[Na].[Na]
InChIInChI=1S/C22H17N5O7S2.2Na/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31;;/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34);;/b25-24+,27-26+;;
InChIKeyXXKFBWUABDABJR-JQIYNFIASA-N
MW573.52 g/mol
LogP4.69
Rot. Bonds6

About CID 137180855

CID 137180855 (PubChem CID 137180855) has the molecular formula C22H17N5Na2O7S2 and a molecular weight of 573.52 g/mol.

Molecular Properties

Compound NameCID 137180855
PubChem CID137180855
Molecular FormulaC22H17N5Na2O7S2
Molecular Weight573.52 g/mol
Exact Mass573.04
IUPAC Name—
SMILESNc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1.[Na].[Na]
InChIInChI=1S/C22H17N5O7S2.2Na/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31;;/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34);;/b25-24+,27-26+;;
InChIKeyXXKFBWUABDABJR-JQIYNFIASA-N
XLogP4.69
TPSA204.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 137180855 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3544716
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
CID 170845110
CID 170845110
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 144549463

Frequently Asked Questions

What is the IUPAC name of CID 137180855?
The IUPAC name of CID 137180855 (CID 137180855) is not available.
What is the SMILES notation for CID 137180855?
The canonical SMILES for CID 137180855 is Nc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1.[Na].[Na].
What is the InChIKey of CID 137180855?
The InChIKey is XXKFBWUABDABJR-JQIYNFIASA-N. The full InChI is InChI=1S/C22H17N5O7S2.2Na/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31;;/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34);;/b25-24+,27-26+;;.
What are the key properties of CID 137180855?
CID 137180855 has a molecular weight of 573.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137180855 is sourced from PubChem (CID 137180855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).