2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid

C25H54N4O9P4 — CID 165025985

IUPAC2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid
SMILESCC1(C)COP(=O)(CN2CCN(CP3(=O)OCC(C)(C)CO3)CC2)OC1.CP(C)(=O)CN1CCN(CP(C)(=O)O)CC1
InChIInChI=1S/C16H32N2O6P2.C9H22N2O3P2/c1-15(2)9-21-25(19,22-10-15)13-17-5-7-18(8-6-17)14-26(20)23-11-16(3,4)12-24-26;1-15(2,12)8-10-4-6-11(7-5-10)9-16(3,13)14/h5-14H2,1-4H3;4-9H2,1-3H3,(H,13,14)
InChIKeyLWVOBXXJQPMLQE-UHFFFAOYSA-N
MW678.62 g/mol
LogP4.09
Rot. Bonds8

About 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid

2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid (PubChem CID 165025985) has the molecular formula C25H54N4O9P4 and a molecular weight of 678.62 g/mol. Its IUPAC name is 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid.

Molecular Properties

Compound Name2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid
PubChem CID165025985
Molecular FormulaC25H54N4O9P4
Molecular Weight678.62 g/mol
Exact Mass678.28
IUPAC Name2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid
SMILESCC1(C)COP(=O)(CN2CCN(CP3(=O)OCC(C)(C)CO3)CC2)OC1.CP(C)(=O)CN1CCN(CP(C)(=O)O)CC1
InChIInChI=1S/C16H32N2O6P2.C9H22N2O3P2/c1-15(2)9-21-25(19,22-10-15)13-17-5-7-18(8-6-17)14-26(20)23-11-16(3,4)12-24-26;1-15(2,12)8-10-4-6-11(7-5-10)9-16(3,13)14/h5-14H2,1-4H3;4-9H2,1-3H3,(H,13,14)
InChIKeyLWVOBXXJQPMLQE-UHFFFAOYSA-N
XLogP4.09
TPSA138.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid with MolForge

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Related Compounds

2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 164745931
(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methanol
CID 18981617
1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N,N-bis[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]methanamine
CID 102064719
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
CID 140959942
5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23415598
[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
CID 10461495
holmium-166(3+);[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid
CID 10327494
(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid
CID 175613741
2-[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethoxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 54442923
2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol
CID 18740627
[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid
CID 10168842
2-tert-butyl-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23261978

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid?
The IUPAC name of 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid (CID 165025985) is 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid.
What is the SMILES notation for 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid?
The canonical SMILES for 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid is CC1(C)COP(=O)(CN2CCN(CP3(=O)OCC(C)(C)CO3)CC2)OC1.CP(C)(=O)CN1CCN(CP(C)(=O)O)CC1.
What is the InChIKey of 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid?
The InChIKey is LWVOBXXJQPMLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O6P2.C9H22N2O3P2/c1-15(2)9-21-25(19,22-10-15)13-17-5-7-18(8-6-17)14-26(20)23-11-16(3,4)12-24-26;1-15(2,12)8-10-4-6-11(7-5-10)9-16(3,13)14/h5-14H2,1-4H3;4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid?
2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid has a molecular weight of 678.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]piperazin-1-yl]methyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide;[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl-methylphosphinic acid is sourced from PubChem (CID 165025985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).