bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)

C30H22Cl4N2O12 — CID 139060511

IUPACbis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)
SMILESO=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.O=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.[NH3+]c1cccc(C(=O)O)c1.[NH3+]c1cccc(C(=O)O)c1
InChIInChI=1S/2C8H4Cl2O4.2C7H7NO2/c2*9-5-1-3(7(11)12)4(8(13)14)2-6(5)10;2*8-6-3-1-2-5(4-6)7(9)10/h2*1-2H,(H,11,12)(H,13,14);2*1-4H,8H2,(H,9,10)
InChIKeyNDHJVJVMXNVDEP-UHFFFAOYSA-N
MW744.32 g/mol
LogP2.63
Rot. Bonds6

About bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)

bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium) (PubChem CID 139060511) has the molecular formula C30H22Cl4N2O12 and a molecular weight of 744.32 g/mol. Its IUPAC name is bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium).

Molecular Properties

Compound Namebis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)
PubChem CID139060511
Molecular FormulaC30H22Cl4N2O12
Molecular Weight744.32 g/mol
Exact Mass741.99
IUPAC Namebis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)
SMILESO=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.O=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.[NH3+]c1cccc(C(=O)O)c1.[NH3+]c1cccc(C(=O)O)c1
InChIInChI=1S/2C8H4Cl2O4.2C7H7NO2/c2*9-5-1-3(7(11)12)4(8(13)14)2-6(5)10;2*8-6-3-1-2-5(4-6)7(9)10/h2*1-2H,(H,11,12)(H,13,14);2*1-4H,8H2,(H,9,10)
InChIKeyNDHJVJVMXNVDEP-UHFFFAOYSA-N
XLogP2.63
TPSA284.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.32
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-carboxy-4,5-dichlorobenzoate;(4-chlorophenyl)azanium
CID 139077153
pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
CID 173357348
sodium 2,4,5-tricarboxybenzoate
CID 100958061
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
sodium 2-carboxy-4-chloro-5-methylbenzoate
CID 169225016
(3-carbonochloridoylphenyl)azanium
CID 143753008
sodium 3-carboxybenzoate
CID 23668865
calcium;3-carboxybenzoate;hydroxide
CID 140685957
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)?
The IUPAC name of bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium) (CID 139060511) is bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium).
What is the SMILES notation for bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)?
The canonical SMILES for bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium) is O=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.O=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.[NH3+]c1cccc(C(=O)O)c1.[NH3+]c1cccc(C(=O)O)c1.
What is the InChIKey of bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)?
The InChIKey is NDHJVJVMXNVDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4Cl2O4.2C7H7NO2/c2*9-5-1-3(7(11)12)4(8(13)14)2-6(5)10;2*8-6-3-1-2-5(4-6)7(9)10/h2*1-2H,(H,11,12)(H,13,14);2*1-4H,8H2,(H,9,10).
What are the key properties of bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium)?
bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium) has a molecular weight of 744.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxy-4,5-dichlorobenzoate);bis((3-carboxyphenyl)azanium) is sourced from PubChem (CID 139060511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).