[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide

C34H41BrNO7P — CID 127037552

IUPAC[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C34H40NO7P.BrH/c1-27(36)40-24-34(25-41-28(2)37,26-42-29(3)38)35-33(39)22-14-7-15-23-43(30-16-8-4-9-17-30,31-18-10-5-11-19-31)32-20-12-6-13-21-32;/h4-6,8-13,16-21H,7,14-15,22-26H2,1-3H3;1H
InChIKeyXKLJOVITAYGPKQ-UHFFFAOYSA-N
MW686.58 g/mol
LogP1.09
Rot. Bonds16

About [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide

[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide (PubChem CID 127037552) has the molecular formula C34H41BrNO7P and a molecular weight of 686.58 g/mol. Its IUPAC name is [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
PubChem CID127037552
Molecular FormulaC34H41BrNO7P
Molecular Weight686.58 g/mol
Exact Mass685.18
IUPAC Name[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C34H40NO7P.BrH/c1-27(36)40-24-34(25-41-28(2)37,26-42-29(3)38)35-33(39)22-14-7-15-23-43(30-16-8-4-9-17-30,31-18-10-5-11-19-31)32-20-12-6-13-21-32;/h4-6,8-13,16-21H,7,14-15,22-26H2,1-3H3;1H
InChIKeyXKLJOVITAYGPKQ-UHFFFAOYSA-N
XLogP1.09
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.58
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[6-[[1,3-Bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 139147147
[6-[[1,3-Bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide
CID 139147146
[6-[[1,3-Diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 127027654
[6-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222921
[6-[[1-(3-Carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222922
[6-[[1,3-Bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222932

Frequently Asked Questions

What is the IUPAC name of [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide?
The IUPAC name of [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide (CID 127037552) is [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide.
What is the SMILES notation for [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide?
The canonical SMILES for [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide is CC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide?
The InChIKey is XKLJOVITAYGPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40NO7P.BrH/c1-27(36)40-24-34(25-41-28(2)37,26-42-29(3)38)35-33(39)22-14-7-15-23-43(30-16-8-4-9-17-30,31-18-10-5-11-19-31)32-20-12-6-13-21-32;/h4-6,8-13,16-21H,7,14-15,22-26H2,1-3H3;1H.
What are the key properties of [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide?
[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide has a molecular weight of 686.58 g/mol, XLogP of 1.09, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide is sourced from PubChem (CID 127037552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).