CID 170840686

C34H29N11NaO6 — CID 170840686

IUPAC—
SMILESCC1=NN(c2ccc(N)cc2)C(=O)C1/N=N/c1cc(C(=O)Nc2ccc(/N=N/C3C(=O)N(c4ccc(N)cc4)N=C3C)c(C(=O)O)c2)ccc1O.[Na]
InChIInChI=1S/C34H29N11O6.Na/c1-17-29(32(48)44(42-17)23-9-4-20(35)5-10-23)40-38-26-13-8-22(16-25(26)34(50)51)37-31(47)19-3-14-28(46)27(15-19)39-41-30-18(2)43-45(33(30)49)24-11-6-21(36)7-12-24;/h3-16,29-30,46H,35-36H2,1-2H3,(H,37,47)(H,50,51);/b40-38+,41-39+;
InChIKeyNNLXTCPZVWKZJB-VXEFGMLISA-N
MW710.67 g/mol
LogP4.88
Rot. Bonds9

About CID 170840686

CID 170840686 (PubChem CID 170840686) has the molecular formula C34H29N11NaO6 and a molecular weight of 710.67 g/mol.

Molecular Properties

Compound NameCID 170840686
PubChem CID170840686
Molecular FormulaC34H29N11NaO6
Molecular Weight710.67 g/mol
Exact Mass710.22
IUPAC Name—
SMILESCC1=NN(c2ccc(N)cc2)C(=O)C1/N=N/c1cc(C(=O)Nc2ccc(/N=N/C3C(=O)N(c4ccc(N)cc4)N=C3C)c(C(=O)O)c2)ccc1O.[Na]
InChIInChI=1S/C34H29N11O6.Na/c1-17-29(32(48)44(42-17)23-9-4-20(35)5-10-23)40-38-26-13-8-22(16-25(26)34(50)51)37-31(47)19-3-14-28(46)27(15-19)39-41-30-18(2)43-45(33(30)49)24-11-6-21(36)7-12-24;/h3-16,29-30,46H,35-36H2,1-2H3,(H,37,47)(H,50,51);/b40-38+,41-39+;
InChIKeyNNLXTCPZVWKZJB-VXEFGMLISA-N
XLogP4.88
TPSA253.45 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.67
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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
3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135469604
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
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
N-[(4S)-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 136919302
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
CID 170854004
CID 170854004
2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid
CID 169354673
4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796
4-[4-[[4-[[4-hydroxy-3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 165339966
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
2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 99116533

Frequently Asked Questions

What is the IUPAC name of CID 170840686?
The IUPAC name of CID 170840686 (CID 170840686) is not available.
What is the SMILES notation for CID 170840686?
The canonical SMILES for CID 170840686 is CC1=NN(c2ccc(N)cc2)C(=O)C1/N=N/c1cc(C(=O)Nc2ccc(/N=N/C3C(=O)N(c4ccc(N)cc4)N=C3C)c(C(=O)O)c2)ccc1O.[Na].
What is the InChIKey of CID 170840686?
The InChIKey is NNLXTCPZVWKZJB-VXEFGMLISA-N. The full InChI is InChI=1S/C34H29N11O6.Na/c1-17-29(32(48)44(42-17)23-9-4-20(35)5-10-23)40-38-26-13-8-22(16-25(26)34(50)51)37-31(47)19-3-14-28(46)27(15-19)39-41-30-18(2)43-45(33(30)49)24-11-6-21(36)7-12-24;/h3-16,29-30,46H,35-36H2,1-2H3,(H,37,47)(H,50,51);/b40-38+,41-39+;.
What are the key properties of CID 170840686?
CID 170840686 has a molecular weight of 710.67 g/mol, XLogP of 4.88, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840686 is sourced from PubChem (CID 170840686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).