2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium

C31H64N5O4P2+ — CID 54269404

IUPAC2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium
SMILESCNCC[N+](CCN(C1CC(C)(C)NC(C)(C)C1)P1OCCC(C)O1)(C1CC(C)(C)NC(C)(C)C1)P1OCCC(C)O1
InChIInChI=1S/C31H64N5O4P2/c1-24-12-18-37-41(39-24)35(26-20-28(3,4)33-29(5,6)21-26)15-17-36(16-14-32-11,42-38-19-13-25(2)40-42)27-22-30(7,8)34-31(9,10)23-27/h24-27,32-34H,12-23H2,1-11H3/q+1
InChIKeyDOMOBWCPAYZYJN-UHFFFAOYSA-N
MW632.83 g/mol
LogP6.05
Rot. Bonds10

About 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium

2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium (PubChem CID 54269404) has the molecular formula C31H64N5O4P2+ and a molecular weight of 632.83 g/mol. Its IUPAC name is 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium.

Molecular Properties

Compound Name2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium
PubChem CID54269404
Molecular FormulaC31H64N5O4P2+
Molecular Weight632.83 g/mol
Exact Mass632.44
IUPAC Name2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium
SMILESCNCC[N+](CCN(C1CC(C)(C)NC(C)(C)C1)P1OCCC(C)O1)(C1CC(C)(C)NC(C)(C)C1)P1OCCC(C)O1
InChIInChI=1S/C31H64N5O4P2/c1-24-12-18-37-41(39-24)35(26-20-28(3,4)33-29(5,6)21-26)15-17-36(16-14-32-11,42-38-19-13-25(2)40-42)27-22-30(7,8)34-31(9,10)23-27/h24-27,32-34H,12-23H2,1-11H3/q+1
InChIKeyDOMOBWCPAYZYJN-UHFFFAOYSA-N
XLogP6.05
TPSA76.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium?
The IUPAC name of 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium (CID 54269404) is 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium.
What is the SMILES notation for 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium?
The canonical SMILES for 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium is CNCC[N+](CCN(C1CC(C)(C)NC(C)(C)C1)P1OCCC(C)O1)(C1CC(C)(C)NC(C)(C)C1)P1OCCC(C)O1.
What is the InChIKey of 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium?
The InChIKey is DOMOBWCPAYZYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N5O4P2/c1-24-12-18-37-41(39-24)35(26-20-28(3,4)33-29(5,6)21-26)15-17-36(16-14-32-11,42-38-19-13-25(2)40-42)27-22-30(7,8)34-31(9,10)23-27/h24-27,32-34H,12-23H2,1-11H3/q+1.
What are the key properties of 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium?
2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium has a molecular weight of 632.83 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl-(4-methyl-1,3,2-dioxaphosphinan-2-yl)-[2-[(4-methyl-1,3,2-dioxaphosphinan-2-yl)-(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-(2,2,6,6-tetramethylpiperidin-4-yl)azanium is sourced from PubChem (CID 54269404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).