[2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate

C30H42N4O6P3-3 — CID 18787728

IUPAC[2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate
SMILESCN(CCN(CCN(C)CP(=O)([O-])c1ccccc1)CCN(C)CP(=O)([O-])c1ccccc1)CP(=O)([O-])c1ccccc1
InChIInChI=1S/C30H45N4O6P3/c1-31(25-41(35,36)28-13-7-4-8-14-28)19-22-34(23-20-32(2)26-42(37,38)29-15-9-5-10-16-29)24-21-33(3)27-43(39,40)30-17-11-6-12-18-30/h4-18H,19-27H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/p-3
InChIKeyNBWMKUJMRFFOFK-UHFFFAOYSA-K
MW647.61 g/mol
LogP0.85
Rot. Bonds18

About [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate

[2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate (PubChem CID 18787728) has the molecular formula C30H42N4O6P3-3 and a molecular weight of 647.61 g/mol. Its IUPAC name is [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate.

Molecular Properties

Compound Name[2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate
PubChem CID18787728
Molecular FormulaC30H42N4O6P3-3
Molecular Weight647.61 g/mol
Exact Mass647.23
IUPAC Name[2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate
SMILESCN(CCN(CCN(C)CP(=O)([O-])c1ccccc1)CCN(C)CP(=O)([O-])c1ccccc1)CP(=O)([O-])c1ccccc1
InChIInChI=1S/C30H45N4O6P3/c1-31(25-41(35,36)28-13-7-4-8-14-28)19-22-34(23-20-32(2)26-42(37,38)29-15-9-5-10-16-29)24-21-33(3)27-43(39,40)30-17-11-6-12-18-30/h4-18H,19-27H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/p-3
InChIKeyNBWMKUJMRFFOFK-UHFFFAOYSA-K
XLogP0.85
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.61
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate with MolForge

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Related Compounds

butyl(phenyl)phosphinate
CID 51386598
[2-[2-[benzyl(ethyl)amino]ethyl-[[hydroxy(iodooxy)phosphoryl]methyl]amino]ethyl-methylamino]methylphosphonic acid
CID 167081665
N-benzyl-N'-[2-[benzyl(propyl)amino]ethyl]-N'-[2-(dibenzylamino)ethyl]-N-methylethane-1,2-diamine
CID 58570196
potassium methoxy(phenyl)phosphinate
CID 141246459
ethane;methane;[methyl(phenyl)phosphoryl]benzene
CID 162150444
lithium diphenylphosphinate
CID 23680317
copper dioxido-oxo-phenyl-λ5-phosphane
CID 68627267
3-[oxido(phenyl)phosphoryl]propanoate
CID 86314491
disodium;N,N-dimethyl-1-phenylmethanamine;hydrogen phosphate;hydrochloride
CID 174826908
dioxido-oxo-phenyl-λ5-phosphane;iron;nickel(2+)
CID 175055456
calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate
CID 66599094
N,N'-bis(diphenylphosphoryl)-N,N'-di(propan-2-yl)ethane-1,2-diamine
CID 24891588

Frequently Asked Questions

What is the IUPAC name of [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate?
The IUPAC name of [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate (CID 18787728) is [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate.
What is the SMILES notation for [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate?
The canonical SMILES for [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate is CN(CCN(CCN(C)CP(=O)([O-])c1ccccc1)CCN(C)CP(=O)([O-])c1ccccc1)CP(=O)([O-])c1ccccc1.
What is the InChIKey of [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate?
The InChIKey is NBWMKUJMRFFOFK-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H45N4O6P3/c1-31(25-41(35,36)28-13-7-4-8-14-28)19-22-34(23-20-32(2)26-42(37,38)29-15-9-5-10-16-29)24-21-33(3)27-43(39,40)30-17-11-6-12-18-30/h4-18H,19-27H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/p-3.
What are the key properties of [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate?
[2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate has a molecular weight of 647.61 g/mol, XLogP of 0.85, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis[2-[methyl-[[oxido(phenyl)phosphoryl]methyl]amino]ethyl]amino]ethyl-methylamino]methyl-phenylphosphinate is sourced from PubChem (CID 18787728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).