cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate

C26H40FeNOP — CID 171371546

IUPACcyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate
SMILESC1CCCC1.CC(C1CCCC1P(c1ccccc1)c1ccccc1)N(C)C.O.[Fe]
InChIInChI=1S/C21H28NP.C5H10.Fe.H2O/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;;/h4-9,11-14,17,20-21H,10,15-16H2,1-3H3;1-5H2;;1H2
InChIKeyOWHGDIIAWFKCAP-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.36
Rot. Bonds5

About cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate

cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate (PubChem CID 171371546) has the molecular formula C26H40FeNOP and a molecular weight of 469.43 g/mol. Its IUPAC name is cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate.

Molecular Properties

Compound Namecyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate
PubChem CID171371546
Molecular FormulaC26H40FeNOP
Molecular Weight469.43 g/mol
Exact Mass469.22
IUPAC Namecyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate
SMILESC1CCCC1.CC(C1CCCC1P(c1ccccc1)c1ccccc1)N(C)C.O.[Fe]
InChIInChI=1S/C21H28NP.C5H10.Fe.H2O/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;;/h4-9,11-14,17,20-21H,10,15-16H2,1-3H3;1-5H2;;1H2
InChIKeyOWHGDIIAWFKCAP-UHFFFAOYSA-N
XLogP5.36
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

carbanide;cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron(2+)
CID 155882684
(1R)-1-[2,3-bis(diphenylphosphanyl)cyclopentyl]-N,N-dimethylethanamine;carbanide;cyclopentane;iron(2+)
CID 162295201
(1R)-1-[2-[chloro(phenyl)phosphanyl]cyclopentyl]-N,N-dimethylethanamine
CID 58470969
cyclopentane;diphenyl-(2-propan-2-ylcyclopentyl)phosphane
CID 90737985
(1S)-1-(2-diphenylphosphanyl-3-methylcyclohexyl)-N,N-dimethylethanamine
CID 59690756
carbanide;bis(cyclopentane);bis((1R)-1-[2-[cyclopentyl(phenyl)phosphanyl]cyclopentyl]-N,N-dimethylethanamine);tris(iron(2+))
CID 162295221
[(1S)-1-[(1R,2R)-2-diphenylphosphanylcyclopentyl]ethyl]-diphenylphosphane
CID 141093024
(1R)-1-[(1S,2S)-2-diphenylphosphanylcyclopentyl]ethanamine
CID 90131117
cyclopentane;ditert-butyl-[(1S)-1-(2-diphenylphosphanylcyclopentyl)ethyl]phosphane;iron
CID 117061916
cyclopentane;ditert-butyl-[1-(2-diphenylphosphanylcyclopentyl)ethyl]phosphane;iron
CID 91663083
carbanide;bis((1R)-1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)
CID 137319737
cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopentyl)-1-(3-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron
CID 131730615

Frequently Asked Questions

What is the IUPAC name of cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate?
The IUPAC name of cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate (CID 171371546) is cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate.
What is the SMILES notation for cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate?
The canonical SMILES for cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate is C1CCCC1.CC(C1CCCC1P(c1ccccc1)c1ccccc1)N(C)C.O.[Fe].
What is the InChIKey of cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate?
The InChIKey is OWHGDIIAWFKCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NP.C5H10.Fe.H2O/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;;/h4-9,11-14,17,20-21H,10,15-16H2,1-3H3;1-5H2;;1H2.
What are the key properties of cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate?
cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate has a molecular weight of 469.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine;iron;hydrate is sourced from PubChem (CID 171371546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).