CID 170854100

C19H15N5Na2O11S2 — CID 170854100

IUPAC—
SMILESCOc1ccc(S(=O)(=O)O)cc1/N=N/c1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(O)cc1O.[Na].[Na]
InChIInChI=1S/C19H15N5O11S2.2Na/c1-35-18-5-3-11(36(29,30)31)7-15(18)23-22-14-8-13(16(25)9-17(14)26)21-20-12-4-2-10(24(27)28)6-19(12)37(32,33)34;;/h2-9,25-26H,1H3,(H,29,30,31)(H,32,33,34);;/b21-20+,23-22+;;
InChIKeyYZHBGJFRDSZWGI-RRLHDRTRSA-N
MW599.47 g/mol
LogP3.58
Rot. Bonds8

About CID 170854100

CID 170854100 (PubChem CID 170854100) has the molecular formula C19H15N5Na2O11S2 and a molecular weight of 599.47 g/mol.

Molecular Properties

Compound NameCID 170854100
PubChem CID170854100
Molecular FormulaC19H15N5Na2O11S2
Molecular Weight599.47 g/mol
Exact Mass599.00
IUPAC Name—
SMILESCOc1ccc(S(=O)(=O)O)cc1/N=N/c1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(O)cc1O.[Na].[Na]
InChIInChI=1S/C19H15N5O11S2.2Na/c1-35-18-5-3-11(36(29,30)31)7-15(18)23-22-14-8-13(16(25)9-17(14)26)21-20-12-4-2-10(24(27)28)6-19(12)37(32,33)34;;/h2-9,25-26H,1H3,(H,29,30,31)(H,32,33,34);;/b21-20+,23-22+;;
InChIKeyYZHBGJFRDSZWGI-RRLHDRTRSA-N
XLogP3.58
TPSA251.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.47
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
2-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]-5-nitrobenzenesulfonic acid
CID 59372677
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116
CID 173140388
CID 173140388
4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137493023
sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135430936
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 135595872
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
N-diazo-2-methoxy-5-nitrobenzenesulfonamide
CID 43286701
4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid
CID 89270814
CID 170841645
CID 170841645

Frequently Asked Questions

What is the IUPAC name of CID 170854100?
The IUPAC name of CID 170854100 (CID 170854100) is not available.
What is the SMILES notation for CID 170854100?
The canonical SMILES for CID 170854100 is COc1ccc(S(=O)(=O)O)cc1/N=N/c1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(O)cc1O.[Na].[Na].
What is the InChIKey of CID 170854100?
The InChIKey is YZHBGJFRDSZWGI-RRLHDRTRSA-N. The full InChI is InChI=1S/C19H15N5O11S2.2Na/c1-35-18-5-3-11(36(29,30)31)7-15(18)23-22-14-8-13(16(25)9-17(14)26)21-20-12-4-2-10(24(27)28)6-19(12)37(32,33)34;;/h2-9,25-26H,1H3,(H,29,30,31)(H,32,33,34);;/b21-20+,23-22+;;.
What are the key properties of CID 170854100?
CID 170854100 has a molecular weight of 599.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170854100 is sourced from PubChem (CID 170854100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).