carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate

C22H27IrNO7S-2 — CID 162497286

IUPACcarbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate
SMILESCOC(=O)COc1[c-]c2c(cc1)CCC/C2=N\c1ccc(OC)cc1.CS(=O)(=O)O.[CH3-].[Ir]
InChIInChI=1S/C20H20NO4.CH4O3S.CH3.Ir/c1-23-16-10-7-15(8-11-16)21-19-5-3-4-14-6-9-17(12-18(14)19)25-13-20(22)24-2;1-5(2,3)4;;/h6-11H,3-5,13H2,1-2H3;1H3,(H,2,3,4);1H3;/q-1;;-1;/b21-19+;;;
InChIKeyZXGZXFROGRZKOR-JEJIUEGPSA-N
MW641.74 g/mol
LogP3.46
Rot. Bonds5

About carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate

carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate (PubChem CID 162497286) has the molecular formula C22H27IrNO7S-2 and a molecular weight of 641.74 g/mol. Its IUPAC name is carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate.

Molecular Properties

Compound Namecarbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate
PubChem CID162497286
Molecular FormulaC22H27IrNO7S-2
Molecular Weight641.74 g/mol
Exact Mass642.11
IUPAC Namecarbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate
SMILESCOC(=O)COc1[c-]c2c(cc1)CCC/C2=N\c1ccc(OC)cc1.CS(=O)(=O)O.[CH3-].[Ir]
InChIInChI=1S/C20H20NO4.CH4O3S.CH3.Ir/c1-23-16-10-7-15(8-11-16)21-19-5-3-4-14-6-9-17(12-18(14)19)25-13-20(22)24-2;1-5(2,3)4;;/h6-11H,3-5,13H2,1-2H3;1H3,(H,2,3,4);1H3;/q-1;;-1;/b21-19+;;;
InChIKeyZXGZXFROGRZKOR-JEJIUEGPSA-N
XLogP3.46
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.74
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine
CID 162497305
methyl 2-[[8-(4-methoxyphenyl)imino-6,7-dihydro-5H-naphthalen-2-yl]oxy]acetate
CID 148980202
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
methyl 2-[4-[(4-methoxyphenyl)iminomethyl]phenoxy]acetate
CID 94832083
carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane
CID 162294262
N-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-naphthalen-1-imine
CID 162286968
methyl 2-[4-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-methylphenoxy]acetate
CID 55916355
methyl 2-(7-methoxynaphthalen-2-yl)oxyacetate
CID 156858982
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-methoxyphenoxy)acetamide
CID 2710612
methyl 2-[(2-amino-2,3-dihydro-1H-inden-5-yl)oxy]acetate;hydrochloride
CID 86744373
methyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxybenzoate
CID 2677869
methyl 2-[4-[2-(4-methoxyphenyl)-2-oxoethanehydrazonoyl]phenoxy]acetate
CID 20843625

Frequently Asked Questions

What is the IUPAC name of carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate?
The IUPAC name of carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate (CID 162497286) is carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate.
What is the SMILES notation for carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate?
The canonical SMILES for carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate is COC(=O)COc1[c-]c2c(cc1)CCC/C2=N\c1ccc(OC)cc1.CS(=O)(=O)O.[CH3-].[Ir].
What is the InChIKey of carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate?
The InChIKey is ZXGZXFROGRZKOR-JEJIUEGPSA-N. The full InChI is InChI=1S/C20H20NO4.CH4O3S.CH3.Ir/c1-23-16-10-7-15(8-11-16)21-19-5-3-4-14-6-9-17(12-18(14)19)25-13-20(22)24-2;1-5(2,3)4;;/h6-11H,3-5,13H2,1-2H3;1H3,(H,2,3,4);1H3;/q-1;;-1;/b21-19+;;;.
What are the key properties of carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate?
carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate has a molecular weight of 641.74 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate is sourced from PubChem (CID 162497286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).