barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate)

C34H24BaCl2N4O8S2 — CID 21238

IUPACbarium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate)
SMILESCc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]
InChIInChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-19+;
InChIKeyPOJOORKDYOPQLS-FFRZOONGSA-L
MW888.95 g/mol
LogP9.27
Rot. Bonds6

About barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate)

barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate) (PubChem CID 21238) has the molecular formula C34H24BaCl2N4O8S2 and a molecular weight of 888.95 g/mol. Its IUPAC name is barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate)
PubChem CID21238
Molecular FormulaC34H24BaCl2N4O8S2
Molecular Weight888.95 g/mol
Exact Mass887.95
IUPAC Namebarium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate)
SMILESCc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]
InChIInChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-19+;
InChIKeyPOJOORKDYOPQLS-FFRZOONGSA-L
XLogP9.27
TPSA204.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.95
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate)?
The IUPAC name of barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate) (CID 21238) is barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate).
What is the SMILES notation for barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate)?
The canonical SMILES for barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate) is Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2].
What is the InChIKey of barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate)?
The InChIKey is POJOORKDYOPQLS-FFRZOONGSA-L. The full InChI is InChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-19+;.
What are the key properties of barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate)?
barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate) has a molecular weight of 888.95 g/mol, XLogP of 9.27, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate) is sourced from PubChem (CID 21238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).