bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane

C38H32N4O12S2-4 — CID 167712727

IUPACbis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
SMILESC.C.Cc1ccc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])c1.Cc1ccc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])c1
InChIInChI=1S/2C18H14N2O6S.2CH4/c2*1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;;/h2*2-9,21H,1H3,(H,22,23)(H,24,25,26);2*1H4/p-4/b2*20-19+;;
InChIKeyRANASBMUZDYKAG-NAYDCRHMSA-J
MW800.82 g/mol
LogP7.75
Rot. Bonds8

About bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane

bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane (PubChem CID 167712727) has the molecular formula C38H32N4O12S2-4 and a molecular weight of 800.82 g/mol. Its IUPAC name is bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane.

Molecular Properties

Compound Namebis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
PubChem CID167712727
Molecular FormulaC38H32N4O12S2-4
Molecular Weight800.82 g/mol
Exact Mass800.15
IUPAC Namebis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
SMILESC.C.Cc1ccc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])c1.Cc1ccc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])c1
InChIInChI=1S/2C18H14N2O6S.2CH4/c2*1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;;/h2*2-9,21H,1H3,(H,22,23)(H,24,25,26);2*1H4/p-4/b2*20-19+;;
InChIKeyRANASBMUZDYKAG-NAYDCRHMSA-J
XLogP7.75
TPSA284.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.82
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136864822
barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 170839666
CID 135853525
CID 135853525
calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135487685
strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate
CID 135666449
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate
CID 135666507
barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 136694057
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
barium(2+);bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-2-sulfonate)
CID 136855882
3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
CID 102164713
calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
CID 135565416

Frequently Asked Questions

What is the IUPAC name of bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane?
The IUPAC name of bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane (CID 167712727) is bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane.
What is the SMILES notation for bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane?
The canonical SMILES for bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane is C.C.Cc1ccc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])c1.Cc1ccc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])c1.
What is the InChIKey of bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane?
The InChIKey is RANASBMUZDYKAG-NAYDCRHMSA-J. The full InChI is InChI=1S/2C18H14N2O6S.2CH4/c2*1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;;/h2*2-9,21H,1H3,(H,22,23)(H,24,25,26);2*1H4/p-4/b2*20-19+;;.
What are the key properties of bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane?
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane has a molecular weight of 800.82 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane is sourced from PubChem (CID 167712727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).