calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid)

C40H28CaN4O8S2+2 — CID 135564830

IUPACcalcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid)
SMILESO=S(=O)(O)c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.O=S(=O)(O)c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.[Ca+2]
InChIInChI=1S/2C20H14N2O4S.Ca/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,23H,(H,24,25,26);/q;;+2/b2*22-21+;
InChIKeyUETSCOQSVNUXDH-JTVZJQPRSA-N
MW796.90 g/mol
LogP10.34
Rot. Bonds6

About calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid)

calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid) (PubChem CID 135564830) has the molecular formula C40H28CaN4O8S2+2 and a molecular weight of 796.90 g/mol. Its IUPAC name is calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid).

Molecular Properties

Compound Namecalcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid)
PubChem CID135564830
Molecular FormulaC40H28CaN4O8S2+2
Molecular Weight796.90 g/mol
Exact Mass796.10
IUPAC Namecalcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid)
SMILESO=S(=O)(O)c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.O=S(=O)(O)c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.[Ca+2]
InChIInChI=1S/2C20H14N2O4S.Ca/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,23H,(H,24,25,26);/q;;+2/b2*22-21+;
InChIKeyUETSCOQSVNUXDH-JTVZJQPRSA-N
XLogP10.34
TPSA198.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 510.34
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid)?
The IUPAC name of calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid) (CID 135564830) is calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid).
What is the SMILES notation for calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid)?
The canonical SMILES for calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid) is O=S(=O)(O)c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.O=S(=O)(O)c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.[Ca+2].
What is the InChIKey of calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid)?
The InChIKey is UETSCOQSVNUXDH-JTVZJQPRSA-N. The full InChI is InChI=1S/2C20H14N2O4S.Ca/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,23H,(H,24,25,26);/q;;+2/b2*22-21+;.
What are the key properties of calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid)?
calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid) has a molecular weight of 796.90 g/mol, XLogP of 10.34, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid) is sourced from PubChem (CID 135564830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).