CID 170854004

C21H15Cl2N7Na2O7S — CID 170854004

IUPAC—
SMILESCC1=NN(CC(=O)O)C(=O)C1/N=N/c1ccc(NC(=O)c2ccc3nc(Cl)c(Cl)nc3c2)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C21H15Cl2N7O7S.2Na/c1-9-17(21(34)30(29-9)8-16(31)32)28-27-13-5-3-11(7-15(13)38(35,36)37)24-20(33)10-2-4-12-14(6-10)26-19(23)18(22)25-12;;/h2-7,17H,8H2,1H3,(H,24,33)(H,31,32)(H,35,36,37);;/b28-27+;;
InChIKeyPXVJPHKMJYGCGX-JZYARHMISA-N
MW626.35 g/mol
LogP2.43
Rot. Bonds7

About CID 170854004

CID 170854004 (PubChem CID 170854004) has the molecular formula C21H15Cl2N7Na2O7S and a molecular weight of 626.35 g/mol.

Molecular Properties

Compound NameCID 170854004
PubChem CID170854004
Molecular FormulaC21H15Cl2N7Na2O7S
Molecular Weight626.35 g/mol
Exact Mass624.99
IUPAC Name—
SMILESCC1=NN(CC(=O)O)C(=O)C1/N=N/c1ccc(NC(=O)c2ccc3nc(Cl)c(Cl)nc3c2)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C21H15Cl2N7O7S.2Na/c1-9-17(21(34)30(29-9)8-16(31)32)28-27-13-5-3-11(7-15(13)38(35,36)37)24-20(33)10-2-4-12-14(6-10)26-19(23)18(22)25-12;;/h2-7,17H,8H2,1H3,(H,24,33)(H,31,32)(H,35,36,37);;/b28-27+;;
InChIKeyPXVJPHKMJYGCGX-JZYARHMISA-N
XLogP2.43
TPSA203.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.35
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 71367133
4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136715731
sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate
CID 102060522
CID 131883725
CID 131883725
CID 170840686
CID 170840686
sodium 2-[[1-[4-[(E)-2-[4-[[N-[4-[(E)-2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-C-hydroxycarbonimidoyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 171376952
5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid
CID 131855159
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902
6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid
CID 99711377
2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 23618993

Frequently Asked Questions

What is the IUPAC name of CID 170854004?
The IUPAC name of CID 170854004 (CID 170854004) is not available.
What is the SMILES notation for CID 170854004?
The canonical SMILES for CID 170854004 is CC1=NN(CC(=O)O)C(=O)C1/N=N/c1ccc(NC(=O)c2ccc3nc(Cl)c(Cl)nc3c2)cc1S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 170854004?
The InChIKey is PXVJPHKMJYGCGX-JZYARHMISA-N. The full InChI is InChI=1S/C21H15Cl2N7O7S.2Na/c1-9-17(21(34)30(29-9)8-16(31)32)28-27-13-5-3-11(7-15(13)38(35,36)37)24-20(33)10-2-4-12-14(6-10)26-19(23)18(22)25-12;;/h2-7,17H,8H2,1H3,(H,24,33)(H,31,32)(H,35,36,37);;/b28-27+;;.
What are the key properties of CID 170854004?
CID 170854004 has a molecular weight of 626.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170854004 is sourced from PubChem (CID 170854004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).