chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate

C33H22CrN7O17S3 — CID 170854250

IUPACchromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate
SMILESO=[N+]([O-])c1cc(/N=N/c2c(S(=O)(=O)O)cc3ccc(NCS(=O)(=O)[O-])cc3c2[O-])c([O-])c(S(=O)(=O)O)c1.O=[N+]([O-])c1ccc(O)c(/N=N/c2c(O)ccc3ccccc23)c1.[Cr+3]
InChIInChI=1S/C17H14N4O13S3.C16H11N3O4.Cr/c22-16-11-4-9(18-7-35(26,27)28)2-1-8(11)3-13(36(29,30)31)15(16)20-19-12-5-10(21(24)25)6-14(17(12)23)37(32,33)34;20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;/h1-6,18,22-23H,7H2,(H,26,27,28)(H,29,30,31)(H,32,33,34);1-9,20-21H;/q;;+3/p-3/b20-19+;18-17+;
InChIKeyKQBOMAHKOSWRMG-GXJIRSHXSA-K
MW936.77 g/mol
LogP5.29
Rot. Bonds11

About chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate

chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate (PubChem CID 170854250) has the molecular formula C33H22CrN7O17S3 and a molecular weight of 936.77 g/mol. Its IUPAC name is chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate.

Molecular Properties

Compound Namechromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate
PubChem CID170854250
Molecular FormulaC33H22CrN7O17S3
Molecular Weight936.77 g/mol
Exact Mass935.96
IUPAC Namechromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate
SMILESO=[N+]([O-])c1cc(/N=N/c2c(S(=O)(=O)O)cc3ccc(NCS(=O)(=O)[O-])cc3c2[O-])c([O-])c(S(=O)(=O)O)c1.O=[N+]([O-])c1ccc(O)c(/N=N/c2c(O)ccc3ccccc23)c1.[Cr+3]
InChIInChI=1S/C17H14N4O13S3.C16H11N3O4.Cr/c22-16-11-4-9(18-7-35(26,27)28)2-1-8(11)3-13(36(29,30)31)15(16)20-19-12-5-10(21(24)25)6-14(17(12)23)37(32,33)34;20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;/h1-6,18,22-23H,7H2,(H,26,27,28)(H,29,30,31)(H,32,33,34);1-9,20-21H;/q;;+3/p-3/b20-19+;18-17+;
InChIKeyKQBOMAHKOSWRMG-GXJIRSHXSA-K
XLogP5.29
TPSA400.27 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.77
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

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

chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170852043
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
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
disodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid;chromium;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 170840702
6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 161151159
2,4-bis(azanidyl)-5-[(2-hydroxy-5-nitrophenyl)diazenyl]benzenesulfonate;chromium(3+);hydron;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
CID 171041564
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
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
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
barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855926
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055

Frequently Asked Questions

What is the IUPAC name of chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate?
The IUPAC name of chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate (CID 170854250) is chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate.
What is the SMILES notation for chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate?
The canonical SMILES for chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate is O=[N+]([O-])c1cc(/N=N/c2c(S(=O)(=O)O)cc3ccc(NCS(=O)(=O)[O-])cc3c2[O-])c([O-])c(S(=O)(=O)O)c1.O=[N+]([O-])c1ccc(O)c(/N=N/c2c(O)ccc3ccccc23)c1.[Cr+3].
What is the InChIKey of chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate?
The InChIKey is KQBOMAHKOSWRMG-GXJIRSHXSA-K. The full InChI is InChI=1S/C17H14N4O13S3.C16H11N3O4.Cr/c22-16-11-4-9(18-7-35(26,27)28)2-1-8(11)3-13(36(29,30)31)15(16)20-19-12-5-10(21(24)25)6-14(17(12)23)37(32,33)34;20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;/h1-6,18,22-23H,7H2,(H,26,27,28)(H,29,30,31)(H,32,33,34);1-9,20-21H;/q;;+3/p-3/b20-19+;18-17+;.
What are the key properties of chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate?
chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate has a molecular weight of 936.77 g/mol, XLogP of 5.29, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[[7-[(5-nitro-2-oxido-3-sulfophenyl)diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]amino]methanesulfonate is sourced from PubChem (CID 170854250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).