CID 131883725

C19H14BrCl2N5Na2O8S2 — CID 131883725

IUPAC—
SMILESC=C(Br)C(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/C2C(=O)N(c3cc(Cl)c(S(=O)(=O)O)cc3Cl)N=C2C)c1.[Na].[Na]
InChIInChI=1S/C19H14BrCl2N5O8S2.2Na/c1-8(20)18(28)23-10-3-4-15(36(30,31)32)13(5-10)24-25-17-9(2)26-27(19(17)29)14-6-12(22)16(7-11(14)21)37(33,34)35;;/h3-7,17H,1H2,2H3,(H,23,28)(H,30,31,32)(H,33,34,35);;/b25-24+;;
InChIKeyJRVPZMWUSBEOGQ-JQCJJEDZSA-N
MW701.27 g/mol
LogP3.45
Rot. Bonds7

About CID 131883725

CID 131883725 (PubChem CID 131883725) has the molecular formula C19H14BrCl2N5Na2O8S2 and a molecular weight of 701.27 g/mol.

Molecular Properties

Compound NameCID 131883725
PubChem CID131883725
Molecular FormulaC19H14BrCl2N5Na2O8S2
Molecular Weight701.27 g/mol
Exact Mass698.86
IUPAC Name—
SMILESC=C(Br)C(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/C2C(=O)N(c3cc(Cl)c(S(=O)(=O)O)cc3Cl)N=C2C)c1.[Na].[Na]
InChIInChI=1S/C19H14BrCl2N5O8S2.2Na/c1-8(20)18(28)23-10-3-4-15(36(30,31)32)13(5-10)24-25-17-9(2)26-27(19(17)29)14-6-12(22)16(7-11(14)21)37(33,34)35;;/h3-7,17H,1H2,2H3,(H,23,28)(H,30,31,32)(H,33,34,35);;/b25-24+;;
InChIKeyJRVPZMWUSBEOGQ-JQCJJEDZSA-N
XLogP3.45
TPSA195.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.27
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-4-[(4S)-4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 124629227
CID 131884052
CID 131884052
2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843
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
2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 23618993
2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid
CID 129405975
4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 3023792
disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
CID 22842
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850851
CID 170851273
CID 170851273
4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796
calcium;azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 170841445

Frequently Asked Questions

What is the IUPAC name of CID 131883725?
The IUPAC name of CID 131883725 (CID 131883725) is not available.
What is the SMILES notation for CID 131883725?
The canonical SMILES for CID 131883725 is C=C(Br)C(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/C2C(=O)N(c3cc(Cl)c(S(=O)(=O)O)cc3Cl)N=C2C)c1.[Na].[Na].
What is the InChIKey of CID 131883725?
The InChIKey is JRVPZMWUSBEOGQ-JQCJJEDZSA-N. The full InChI is InChI=1S/C19H14BrCl2N5O8S2.2Na/c1-8(20)18(28)23-10-3-4-15(36(30,31)32)13(5-10)24-25-17-9(2)26-27(19(17)29)14-6-12(22)16(7-11(14)21)37(33,34)35;;/h3-7,17H,1H2,2H3,(H,23,28)(H,30,31,32)(H,33,34,35);;/b25-24+;;.
What are the key properties of CID 131883725?
CID 131883725 has a molecular weight of 701.27 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131883725 is sourced from PubChem (CID 131883725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).