[6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium

C132H146N2O12P5+5 — CID 158574568

IUPAC[6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCNC(=O)C(C)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CNC(=O)C(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C78H84NO7P3.C54H60NO5P2/c1-79-77(83)78(62-84-74(80)56-32-11-35-59-87(65-38-14-2-15-39-65,66-40-16-3-17-41-66)67-42-18-4-19-43-67,63-85-75(81)57-33-12-36-60-88(68-44-20-5-21-45-68,69-46-22-6-23-47-69)70-48-24-7-25-49-70)64-86-76(82)58-34-13-37-61-89(71-50-26-8-27-51-71,72-52-28-9-29-53-72)73-54-30-10-31-55-73;1-54(53(58)55-2,43-59-51(56)39-23-9-25-41-61(45-27-11-3-12-28-45,46-29-13-4-14-30-46)47-31-15-5-16-32-47)44-60-52(57)40-24-10-26-42-62(48-33-17-6-18-34-48,49-35-19-7-20-36-49)50-37-21-8-22-38-50/h2-10,14-31,38-55H,11-13,32-37,56-64H2,1H3;3-8,11-22,27-38H,9-10,23-26,39-44H2,1-2H3/q+2;+1/p+2
InChIKeyHSMSEZNNJGZZLI-UHFFFAOYSA-P
MW2107.49 g/mol
LogP21.95
Rot. Bonds57

About [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium

[6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium (PubChem CID 158574568) has the molecular formula C132H146N2O12P5+5 and a molecular weight of 2107.49 g/mol. Its IUPAC name is [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
PubChem CID158574568
Molecular FormulaC132H146N2O12P5+5
Molecular Weight2107.49 g/mol
Exact Mass2105.95
IUPAC Name[6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium
SMILESCNC(=O)C(C)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CNC(=O)C(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C78H84NO7P3.C54H60NO5P2/c1-79-77(83)78(62-84-74(80)56-32-11-35-59-87(65-38-14-2-15-39-65,66-40-16-3-17-41-66)67-42-18-4-19-43-67,63-85-75(81)57-33-12-36-60-88(68-44-20-5-21-45-68,69-46-22-6-23-47-69)70-48-24-7-25-49-70)64-86-76(82)58-34-13-37-61-89(71-50-26-8-27-51-71,72-52-28-9-29-53-72)73-54-30-10-31-55-73;1-54(53(58)55-2,43-59-51(56)39-23-9-25-41-61(45-27-11-3-12-28-45,46-29-13-4-14-30-46)47-31-15-5-16-32-47)44-60-52(57)40-24-10-26-42-62(48-33-17-6-18-34-48,49-35-19-7-20-36-49)50-37-21-8-22-38-50/h2-10,14-31,38-55H,11-13,32-37,56-64H2,1H3;3-8,11-22,27-38H,9-10,23-26,39-44H2,1-2H3/q+2;+1/p+2
InChIKeyHSMSEZNNJGZZLI-UHFFFAOYSA-P
XLogP21.95
TPSA189.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds57
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002107.49
LogP ≤ 521.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium (CID 158574568) is [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium is CNC(=O)C(C)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CNC(=O)C(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is HSMSEZNNJGZZLI-UHFFFAOYSA-P. The full InChI is InChI=1S/C78H84NO7P3.C54H60NO5P2/c1-79-77(83)78(62-84-74(80)56-32-11-35-59-87(65-38-14-2-15-39-65,66-40-16-3-17-41-66)67-42-18-4-19-43-67,63-85-75(81)57-33-12-36-60-88(68-44-20-5-21-45-68,69-46-22-6-23-47-69)70-48-24-7-25-49-70)64-86-76(82)58-34-13-37-61-89(71-50-26-8-27-51-71,72-52-28-9-29-53-72)73-54-30-10-31-55-73;1-54(53(58)55-2,43-59-51(56)39-23-9-25-41-61(45-27-11-3-12-28-45,46-29-13-4-14-30-46)47-31-15-5-16-32-47)44-60-52(57)40-24-10-26-42-62(48-33-17-6-18-34-48,49-35-19-7-20-36-49)50-37-21-8-22-38-50/h2-10,14-31,38-55H,11-13,32-37,56-64H2,1H3;3-8,11-22,27-38H,9-10,23-26,39-44H2,1-2H3/q+2;+1/p+2.
What are the key properties of [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium?
[6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 2107.49 g/mol, XLogP of 21.95, 57 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(methylamino)-3-oxo-2,2-bis(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium;[6-[2-methyl-3-(methylamino)-3-oxo-2-(6-triphenylphosphaniumylhexanoyloxymethyl)propoxy]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 158574568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).