barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)

C40H26BaN4O8S2 — CID 14199

IUPACbarium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)
SMILESO=S(=O)([O-])c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.O=S(=O)([O-])c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.[Ba+2]
InChIInChI=1S/2C20H14N2O4S.Ba/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/p-2/b2*22-21+;
InChIKeyLFZDEAVRTJKYAF-JTVZJQPRSA-L
MW892.13 g/mol
LogP9.66
Rot. Bonds6

About barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)

barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate) (PubChem CID 14199) has the molecular formula C40H26BaN4O8S2 and a molecular weight of 892.13 g/mol. Its IUPAC name is barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)
PubChem CID14199
Molecular FormulaC40H26BaN4O8S2
Molecular Weight892.13 g/mol
Exact Mass892.02
IUPAC Namebarium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)
SMILESO=S(=O)([O-])c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.O=S(=O)([O-])c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.[Ba+2]
InChIInChI=1S/2C20H14N2O4S.Ba/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/p-2/b2*22-21+;
InChIKeyLFZDEAVRTJKYAF-JTVZJQPRSA-L
XLogP9.66
TPSA204.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.13
LogP ≤ 59.66
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'}

Analyze barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

D&C Red 9
CID 21238
Amaranth
CID 13506
C.I. Acid Orange 10
CID 16015
FD&C yellow 6
CID 17730
C.I. Acid Orange 7
CID 135442941
1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-(1-hydroxy-2-naphthalenyl)diazenyl)-
CID 19098
C.I. Direct Blue 53
CID 9409
C.I. Acid Red 114
CID 22960
Azorubine
CID 19118
Trypan Blue free acid
CID 6297
Trypan blue
CID 4407718
C.I. Acid Red 18, trisodium salt
CID 17466

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)?
The IUPAC name of barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate) (CID 14199) is barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate).
What is the SMILES notation for barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)?
The canonical SMILES for barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate) is O=S(=O)([O-])c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.O=S(=O)([O-])c1c(/N=N/c2c(O)ccc3ccccc23)ccc2ccccc12.[Ba+2].
What is the InChIKey of barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)?
The InChIKey is LFZDEAVRTJKYAF-JTVZJQPRSA-L. The full InChI is InChI=1S/2C20H14N2O4S.Ba/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/p-2/b2*22-21+;.
What are the key properties of barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)?
barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate) has a molecular weight of 892.13 g/mol, XLogP of 9.66, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate) is sourced from PubChem (CID 14199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).