CID 137179802

C18H16N2Na2O8S2 — CID 137179802

IUPAC—
SMILESCOc1ccc(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cccc(S(=O)(=O)O)c2c1O.[Na].[Na]
InChIInChI=1S/C18H16N2O8S2.2Na/c1-10-6-7-13(28-2)12(8-10)19-20-17-15(30(25,26)27)9-11-4-3-5-14(29(22,23)24)16(11)18(17)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/b20-19+;;
InChIKeyVMHFXXOWFBDPDT-LLIZZRELSA-N
MW498.45 g/mol
LogP3.01
Rot. Bonds5

About CID 137179802

CID 137179802 (PubChem CID 137179802) has the molecular formula C18H16N2Na2O8S2 and a molecular weight of 498.45 g/mol.

Molecular Properties

Compound NameCID 137179802
PubChem CID137179802
Molecular FormulaC18H16N2Na2O8S2
Molecular Weight498.45 g/mol
Exact Mass498.01
IUPAC Name—
SMILESCOc1ccc(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cccc(S(=O)(=O)O)c2c1O.[Na].[Na]
InChIInChI=1S/C18H16N2O8S2.2Na/c1-10-6-7-13(28-2)12(8-10)19-20-17-15(30(25,26)27)9-11-4-3-5-14(29(22,23)24)16(11)18(17)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/b20-19+;;
InChIKeyVMHFXXOWFBDPDT-LLIZZRELSA-N
XLogP3.01
TPSA162.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.01
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'}

Analyze CID 137179802 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

5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 158774030
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane
CID 158635020
trisodium;copper;N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-6-sulfonaphthalen-1-yl]ethanimidic acid
CID 170839295
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136669477
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
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095404
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136740113
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360

Frequently Asked Questions

What is the IUPAC name of CID 137179802?
The IUPAC name of CID 137179802 (CID 137179802) is not available.
What is the SMILES notation for CID 137179802?
The canonical SMILES for CID 137179802 is COc1ccc(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cccc(S(=O)(=O)O)c2c1O.[Na].[Na].
What is the InChIKey of CID 137179802?
The InChIKey is VMHFXXOWFBDPDT-LLIZZRELSA-N. The full InChI is InChI=1S/C18H16N2O8S2.2Na/c1-10-6-7-13(28-2)12(8-10)19-20-17-15(30(25,26)27)9-11-4-3-5-14(29(22,23)24)16(11)18(17)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/b20-19+;;.
What are the key properties of CID 137179802?
CID 137179802 has a molecular weight of 498.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137179802 is sourced from PubChem (CID 137179802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).