chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol

C33H38ClNO4PRu-2 — CID 157079435

IUPACchloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol
SMILESCOC(=O)c1ccccc1.Cl[Ru].OCc1ccccc1.[CH-]=O.[CH2-]CCNCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NP.C8H8O2.C7H8O.CHO.ClH.Ru/c1-2-13-18-14-15-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-10-8(9)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;1-2;;/h3-12,18H,1-2,13-15H2;2-6H,1H3;1-5,8H,6H2;1H;1H;/q-1;;;-1;;+1/p-1
InChIKeyQAOXTEUMUSJJLW-UHFFFAOYSA-M
MW680.17 g/mol
LogP6.00
Rot. Bonds9

About chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol

chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol (PubChem CID 157079435) has the molecular formula C33H38ClNO4PRu-2 and a molecular weight of 680.17 g/mol. Its IUPAC name is chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol.

Molecular Properties

Compound Namechloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol
PubChem CID157079435
Molecular FormulaC33H38ClNO4PRu-2
Molecular Weight680.17 g/mol
Exact Mass680.13
IUPAC Namechloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol
SMILESCOC(=O)c1ccccc1.Cl[Ru].OCc1ccccc1.[CH-]=O.[CH2-]CCNCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NP.C8H8O2.C7H8O.CHO.ClH.Ru/c1-2-13-18-14-15-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-10-8(9)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;1-2;;/h3-12,18H,1-2,13-15H2;2-6H,1H3;1-5,8H,6H2;1H;1H;/q-1;;;-1;;+1/p-1
InChIKeyQAOXTEUMUSJJLW-UHFFFAOYSA-M
XLogP6.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.17
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[diphenylphosphanyl-(2-diphenylphosphanylethylamino)methyl]benzoate
CID 101232449
methyl 4-[[chloro(phenyl)phosphanyl]methyl]benzoate
CID 59729444
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl acetate;phenylmethanol
CID 174674344
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl benzoate;2-methylpropan-1-ol
CID 69407319
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl benzoate;propane-1,2,3-triol
CID 141209730
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl benzoate;pentane
CID 142510193

Frequently Asked Questions

What is the IUPAC name of chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol?
The IUPAC name of chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol (CID 157079435) is chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol.
What is the SMILES notation for chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol?
The canonical SMILES for chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol is COC(=O)c1ccccc1.Cl[Ru].OCc1ccccc1.[CH-]=O.[CH2-]CCNCCP(c1ccccc1)c1ccccc1.
What is the InChIKey of chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol?
The InChIKey is QAOXTEUMUSJJLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NP.C8H8O2.C7H8O.CHO.ClH.Ru/c1-2-13-18-14-15-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-10-8(9)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;1-2;;/h3-12,18H,1-2,13-15H2;2-6H,1H3;1-5,8H,6H2;1H;1H;/q-1;;;-1;;+1/p-1.
What are the key properties of chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol?
chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol has a molecular weight of 680.17 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(hydrido)ruthenium;N-(2-diphenylphosphanylethyl)propan-1-amine;methanone;methyl benzoate;phenylmethanol is sourced from PubChem (CID 157079435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).