1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium

C36H27ClCrN4O7S+2 — CID 170844479

IUPAC1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium
SMILESO=S(=O)(O)c1cc(O)c(/N=[NH+]/c2c([OH2+])ccc3ccccc23)c2ccccc12.Oc1ccc(Cl)cc1/N=N/c1c(O)ccc2ccccc12.[Cr]
InChIInChI=1S/C20H14N2O5S.C16H11ClN2O2.Cr/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;17-11-6-8-14(20)13(9-11)18-19-16-12-4-2-1-3-10(12)5-7-15(16)21;/h1-11,23-24H,(H,25,26,27);1-9,20-21H;/p+2/b22-21+;19-18+;
InChIKeyRSMKCOIBGRSWOK-FEUSKIPVSA-P
MW747.15 g/mol
LogP8.20
Rot. Bonds5

About 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium

1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium (PubChem CID 170844479) has the molecular formula C36H27ClCrN4O7S+2 and a molecular weight of 747.15 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium
PubChem CID170844479
Molecular FormulaC36H27ClCrN4O7S+2
Molecular Weight747.15 g/mol
Exact Mass746.07
IUPAC Name1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium
SMILESO=S(=O)(O)c1cc(O)c(/N=[NH+]/c2c([OH2+])ccc3ccccc23)c2ccccc12.Oc1ccc(Cl)cc1/N=N/c1c(O)ccc2ccccc12.[Cr]
InChIInChI=1S/C20H14N2O5S.C16H11ClN2O2.Cr/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;17-11-6-8-14(20)13(9-11)18-19-16-12-4-2-1-3-10(12)5-7-15(16)21;/h1-11,23-24H,(H,25,26,27);1-9,20-21H;/p+2/b22-21+;19-18+;
InChIKeyRSMKCOIBGRSWOK-FEUSKIPVSA-P
XLogP8.20
TPSA189.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.15
LogP ≤ 58.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
sodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4-hydroxy-6-(prop-2-enoylamino)naphthalene-2-sulfonic acid;chromium;hydron;1-[(2-hydroxyphenyl)diazenyl]naphthalen-2-ol
CID 163360215
3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 136595298
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511
3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 5101510
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
2-chloro-5-[[4-hydroxy-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 170843268
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,5-disulfonate
CID 3034835
5-[(5-chloro-2-hydroxyphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+)
CID 170853587
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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium?
The IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium (CID 170844479) is 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium.
What is the SMILES notation for 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium?
The canonical SMILES for 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium is O=S(=O)(O)c1cc(O)c(/N=[NH+]/c2c([OH2+])ccc3ccccc23)c2ccccc12.Oc1ccc(Cl)cc1/N=N/c1c(O)ccc2ccccc12.[Cr].
What is the InChIKey of 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium?
The InChIKey is RSMKCOIBGRSWOK-FEUSKIPVSA-P. The full InChI is InChI=1S/C20H14N2O5S.C16H11ClN2O2.Cr/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;17-11-6-8-14(20)13(9-11)18-19-16-12-4-2-1-3-10(12)5-7-15(16)21;/h1-11,23-24H,(H,25,26,27);1-9,20-21H;/p+2/b22-21+;19-18+;.
What are the key properties of 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium?
1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium has a molecular weight of 747.15 g/mol, XLogP of 8.20, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol;chromium;(2-hydroxy-4-sulfonaphthalen-1-yl)imino-(2-oxonionaphthalen-1-yl)azanium is sourced from PubChem (CID 170844479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).