[6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium

C40H47NO13P+ — CID 134222922

IUPAC[6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESO=COCCC(=O)OCC(COC(=O)CCOC=O)(COC(=O)CCC(=O)O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H46NO13P/c42-30-50-24-22-38(48)53-28-40(27-52-37(47)21-20-36(45)46,29-54-39(49)23-25-51-31-43)41-35(44)19-11-4-12-26-55(32-13-5-1-6-14-32,33-15-7-2-8-16-33)34-17-9-3-10-18-34/h1-3,5-10,13-18,30-31H,4,11-12,19-29H2,(H-,41,44,45,46)/p+1
InChIKeyGLRNPLRWQKMKPS-UHFFFAOYSA-O
MW780.78 g/mol
LogP3.02
Rot. Bonds27

About [6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium

[6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (PubChem CID 134222922) has the molecular formula C40H47NO13P+ and a molecular weight of 780.78 g/mol. Its IUPAC name is [6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
PubChem CID134222922
Molecular FormulaC40H47NO13P+
Molecular Weight780.78 g/mol
Exact Mass780.28
IUPAC Name[6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESO=COCCC(=O)OCC(COC(=O)CCOC=O)(COC(=O)CCC(=O)O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H46NO13P/c42-30-50-24-22-38(48)53-28-40(27-52-37(47)21-20-36(45)46,29-54-39(49)23-25-51-31-43)41-35(44)19-11-4-12-26-55(32-13-5-1-6-14-32,33-15-7-2-8-16-33)34-17-9-3-10-18-34/h1-3,5-10,13-18,30-31H,4,11-12,19-29H2,(H-,41,44,45,46)/p+1
InChIKeyGLRNPLRWQKMKPS-UHFFFAOYSA-O
XLogP3.02
TPSA197.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.78
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (CID 134222922) is [6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is O=COCCC(=O)OCC(COC(=O)CCOC=O)(COC(=O)CCC(=O)O)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is GLRNPLRWQKMKPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H46NO13P/c42-30-50-24-22-38(48)53-28-40(27-52-37(47)21-20-36(45)46,29-54-39(49)23-25-51-31-43)41-35(44)19-11-4-12-26-55(32-13-5-1-6-14-32,33-15-7-2-8-16-33)34-17-9-3-10-18-34/h1-3,5-10,13-18,30-31H,4,11-12,19-29H2,(H-,41,44,45,46)/p+1.
What are the key properties of [6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
[6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 780.78 g/mol, XLogP of 3.02, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1-(3-carboxypropanoyloxy)-3-(3-formyloxypropanoyloxy)-2-(3-formyloxypropanoyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 134222922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).