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

C18H36NO9P3 — CID 102064719

IUPAC1-(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
SMILESCC1(C)COP(=O)(CN(CP2(=O)OCC(C)(C)CO2)CP2(=O)OCC(C)(C)CO2)OC1
InChIInChI=1S/C18H36NO9P3/c1-16(2)7-23-29(20,24-8-16)13-19(14-30(21)25-9-17(3,4)10-26-30)15-31(22)27-11-18(5,6)12-28-31/h7-15H2,1-6H3
InChIKeyPOAMTIWIUPZORW-UHFFFAOYSA-N
MW503.41 g/mol
LogP4.96
Rot. Bonds6

About 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

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 (PubChem CID 102064719) has the molecular formula C18H36NO9P3 and a molecular weight of 503.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID102064719
Molecular FormulaC18H36NO9P3
Molecular Weight503.41 g/mol
Exact Mass503.16
IUPAC Name1-(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
SMILESCC1(C)COP(=O)(CN(CP2(=O)OCC(C)(C)CO2)CP2(=O)OCC(C)(C)CO2)OC1
InChIInChI=1S/C18H36NO9P3/c1-16(2)7-23-29(20,24-8-16)13-19(14-30(21)25-9-17(3,4)10-26-30)15-31(22)27-11-18(5,6)12-28-31/h7-15H2,1-6H3
InChIKeyPOAMTIWIUPZORW-UHFFFAOYSA-N
XLogP4.96
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COP(=O)(CN(CP2(=O)OCC(C)(C)CO2)CP2(=O)OCC(C)(C)CO2)OC1.
What is the InChIKey of 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?
The InChIKey is POAMTIWIUPZORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO9P3/c1-16(2)7-23-29(20,24-8-16)13-19(14-30(21)25-9-17(3,4)10-26-30)15-31(22)27-11-18(5,6)12-28-31/h7-15H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 503.41 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102064719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).