calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate

C36H26CaN4O12S2 — CID 136864822

IUPACcalcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
SMILESCc1ccc(/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.[Ca+2]
InChIInChI=1S/2C18H14N2O6S.Ca/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);/q;;+2/p-2/b2*20-19+;
InChIKeyCIZAIODQFSMWKP-FFRZOONGSA-L
MW810.83 g/mol
LogP6.08
Rot. Bonds8

About calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate

calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate (PubChem CID 136864822) has the molecular formula C36H26CaN4O12S2 and a molecular weight of 810.83 g/mol. Its IUPAC name is calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate.

Molecular Properties

Compound Namecalcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
PubChem CID136864822
Molecular FormulaC36H26CaN4O12S2
Molecular Weight810.83 g/mol
Exact Mass810.06
IUPAC Namecalcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
SMILESCc1ccc(/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.[Ca+2]
InChIInChI=1S/2C18H14N2O6S.Ca/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);/q;;+2/p-2/b2*20-19+;
InChIKeyCIZAIODQFSMWKP-FFRZOONGSA-L
XLogP6.08
TPSA278.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.83
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 170839666
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136714496
calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173363896
3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
CID 102164713
calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135487685
barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 136694057
calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate
CID 135666507
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136855518
CID 135853525
CID 135853525
calcium;3-chloro-4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708536

Frequently Asked Questions

What is the IUPAC name of calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
The IUPAC name of 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) is calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate.
What is the SMILES notation for calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
The canonical SMILES for calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate is 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.[Ca+2].
What is the InChIKey of calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
The InChIKey is CIZAIODQFSMWKP-FFRZOONGSA-L. The full InChI is InChI=1S/2C18H14N2O6S.Ca/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);/q;;+2/p-2/b2*20-19+;.
What are the key properties of calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate?
calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate has a molecular weight of 810.83 g/mol, XLogP of 6.08, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate is sourced from PubChem (CID 136864822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).