[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium

C28H35NO4P+ — CID 134222921

IUPAC[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESO=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(CO)(CO)CO
InChIInChI=1S/C28H34NO4P/c30-21-28(22-31,23-32)29-27(33)19-11-4-12-20-34(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-3,5-10,13-18,30-32H,4,11-12,19-23H2/p+1
InChIKeyWYOWYUCXNUXLAU-UHFFFAOYSA-O
MW480.57 g/mol
LogP2.37
Rot. Bonds13

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

[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (PubChem CID 134222921) has the molecular formula C28H35NO4P+ and a molecular weight of 480.57 g/mol. Its IUPAC name is [6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
PubChem CID134222921
Molecular FormulaC28H35NO4P+
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESO=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(CO)(CO)CO
InChIInChI=1S/C28H34NO4P/c30-21-28(22-31,23-32)29-27(33)19-11-4-12-20-34(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-3,5-10,13-18,30-32H,4,11-12,19-23H2/p+1
InChIKeyWYOWYUCXNUXLAU-UHFFFAOYSA-O
XLogP2.37
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (CID 134222921) is [6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(CO)(CO)CO.
What is the InChIKey of [6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is WYOWYUCXNUXLAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34NO4P/c30-21-28(22-31,23-32)29-27(33)19-11-4-12-20-34(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-3,5-10,13-18,30-32H,4,11-12,19-23H2/p+1.
What are the key properties of [6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 480.57 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 134222921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).