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

C34H41NO7P+ — CID 127027654

IUPAC[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40NO7P/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/p+1
InChIKeyLWLPUVMBNPPECP-UHFFFAOYSA-O
MW606.68 g/mol
LogP4.09
Rot. Bonds16

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

[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (PubChem CID 127027654) has the molecular formula C34H41NO7P+ and a molecular weight of 606.68 g/mol. Its IUPAC name is [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
PubChem CID127027654
Molecular FormulaC34H41NO7P+
Molecular Weight606.68 g/mol
Exact Mass606.26
IUPAC Name[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40NO7P/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/p+1
InChIKeyLWLPUVMBNPPECP-UHFFFAOYSA-O
XLogP4.09
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (CID 127027654) is [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is CC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is LWLPUVMBNPPECP-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H40NO7P/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/p+1.
What are the key properties of [6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
[6-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 606.68 g/mol, XLogP of 4.09, 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 is sourced from PubChem (CID 127027654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).