aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate

C18H13AlN2O8S2 — CID 171390238

IUPACaluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
SMILESCOc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12.[Al+3]
InChIInChI=1S/C18H16N2O8S2.Al/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);/q;+3/p-3/b20-19+;
InChIKeyJKMGLUKSFRLDDN-RZLHGTIFSA-K
MW476.42 g/mol
LogP2.07
Rot. Bonds5

About aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate

aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate (PubChem CID 171390238) has the molecular formula C18H13AlN2O8S2 and a molecular weight of 476.42 g/mol. Its IUPAC name is aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate.

Molecular Properties

Compound Namealuminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
PubChem CID171390238
Molecular FormulaC18H13AlN2O8S2
Molecular Weight476.42 g/mol
Exact Mass475.99
IUPAC Namealuminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
SMILESCOc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12.[Al+3]
InChIInChI=1S/C18H16N2O8S2.Al/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);/q;+3/p-3/b20-19+;
InChIKeyJKMGLUKSFRLDDN-RZLHGTIFSA-K
XLogP2.07
TPSA171.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

CID 156592243
CID 156592243
1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol
CID 137083326
trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
CID 102269073
sodium;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+);hydroxide
CID 165360712
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757
triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 165361182
5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate
CID 90816614
3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136669477
disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate
CID 102503830
dicopper;trisodium;8-oxido-7-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate
CID 165361201
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975
trisodium;5-[[3-methyl-4-[[2-methyl-4-[(2-oxido-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 170840988

Frequently Asked Questions

What is the IUPAC name of aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate?
The IUPAC name of aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate (CID 171390238) is aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate.
What is the SMILES notation for aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate?
The canonical SMILES for aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate is COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12.[Al+3].
What is the InChIKey of aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate?
The InChIKey is JKMGLUKSFRLDDN-RZLHGTIFSA-K. The full InChI is InChI=1S/C18H16N2O8S2.Al/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);/q;+3/p-3/b20-19+;.
What are the key properties of aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate?
aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate has a molecular weight of 476.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate is sourced from PubChem (CID 171390238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).