calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)

C36H28CaN6O12S2 — CID 136855838

IUPACcalcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)
SMILESCCc1ccc([N+](=O)[O-])cc1/N=N/c1c(O)ccc2ccc(S(=O)(=O)[O-])cc12.CCc1ccc([N+](=O)[O-])cc1/N=N/c1c(O)ccc2ccc(S(=O)(=O)[O-])cc12.[Ca+2]
InChIInChI=1S/2C18H15N3O6S.Ca/c2*1-2-11-3-6-13(21(23)24)9-16(11)19-20-18-15-10-14(28(25,26)27)7-4-12(15)5-8-17(18)22;/h2*3-10,22H,2H2,1H3,(H,25,26,27);/q;;+2/p-2/b2*20-19+;
InChIKeyQQBVUUINGJJDRA-FFRZOONGSA-L
MW840.86 g/mol
LogP8.29
Rot. Bonds10

About calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)

calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate) (PubChem CID 136855838) has the molecular formula C36H28CaN6O12S2 and a molecular weight of 840.86 g/mol. Its IUPAC name is calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)
PubChem CID136855838
Molecular FormulaC36H28CaN6O12S2
Molecular Weight840.86 g/mol
Exact Mass840.08
IUPAC Namecalcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)
SMILESCCc1ccc([N+](=O)[O-])cc1/N=N/c1c(O)ccc2ccc(S(=O)(=O)[O-])cc12.CCc1ccc([N+](=O)[O-])cc1/N=N/c1c(O)ccc2ccc(S(=O)(=O)[O-])cc12.[Ca+2]
InChIInChI=1S/2C18H15N3O6S.Ca/c2*1-2-11-3-6-13(21(23)24)9-16(11)19-20-18-15-10-14(28(25,26)27)7-4-12(15)5-8-17(18)22;/h2*3-10,22H,2H2,1H3,(H,25,26,27);/q;;+2/p-2/b2*20-19+;
InChIKeyQQBVUUINGJJDRA-FFRZOONGSA-L
XLogP8.29
TPSA290.58 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.86
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855926
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 156599392
chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170852043
sodium;chromium;4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonamide;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]methanesulfonamide
CID 170840846
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]acetamide
CID 156599340
2-ethyl-5-nitrophenol
CID 18980077
CID 137221760
CID 137221760

Frequently Asked Questions

What is the IUPAC name of calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)?
The IUPAC name of calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate) (CID 136855838) is calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate) is CCc1ccc([N+](=O)[O-])cc1/N=N/c1c(O)ccc2ccc(S(=O)(=O)[O-])cc12.CCc1ccc([N+](=O)[O-])cc1/N=N/c1c(O)ccc2ccc(S(=O)(=O)[O-])cc12.[Ca+2].
What is the InChIKey of calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)?
The InChIKey is QQBVUUINGJJDRA-FFRZOONGSA-L. The full InChI is InChI=1S/2C18H15N3O6S.Ca/c2*1-2-11-3-6-13(21(23)24)9-16(11)19-20-18-15-10-14(28(25,26)27)7-4-12(15)5-8-17(18)22;/h2*3-10,22H,2H2,1H3,(H,25,26,27);/q;;+2/p-2/b2*20-19+;.
What are the key properties of calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)?
calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate) has a molecular weight of 840.86 g/mol, XLogP of 8.29, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate) is sourced from PubChem (CID 136855838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).