3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium

C22H45NO4P+ — CID 58912390

IUPAC3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium
SMILESCCCCCCOC(=O)CC(NCCC[P+](C)(C)C)C(=O)OCCCCCC
InChIInChI=1S/C22H45NO4P/c1-6-8-10-12-16-26-21(24)19-20(23-15-14-18-28(3,4)5)22(25)27-17-13-11-9-7-2/h20,23H,6-19H2,1-5H3/q+1
InChIKeyLACJIEAUZXNXOM-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.88
Rot. Bonds18

About 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium

3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium (PubChem CID 58912390) has the molecular formula C22H45NO4P+ and a molecular weight of 418.58 g/mol. Its IUPAC name is 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium.

Molecular Properties

Compound Name3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium
PubChem CID58912390
Molecular FormulaC22H45NO4P+
Molecular Weight418.58 g/mol
Exact Mass418.31
IUPAC Name3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium
SMILESCCCCCCOC(=O)CC(NCCC[P+](C)(C)C)C(=O)OCCCCCC
InChIInChI=1S/C22H45NO4P/c1-6-8-10-12-16-26-21(24)19-20(23-15-14-18-28(3,4)5)22(25)27-17-13-11-9-7-2/h20,23H,6-19H2,1-5H3/q+1
InChIKeyLACJIEAUZXNXOM-UHFFFAOYSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
[1,4-dioxo-1,4-di(tetradecoxy)butan-2-yl]sulfamic acid
CID 175574350
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
hexyl 4-(propan-2-ylamino)butanoate
CID 61301912
nonyl 3-methylbutanoate
CID 5463914
dodecyl 2-methylhexanoate
CID 20682052
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 3-hydroxybutanoate
CID 18955122
dodecyl 2-methyltetradecanoate
CID 88541423

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium?
The IUPAC name of 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium (CID 58912390) is 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium.
What is the SMILES notation for 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium?
The canonical SMILES for 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium is CCCCCCOC(=O)CC(NCCC[P+](C)(C)C)C(=O)OCCCCCC.
What is the InChIKey of 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium?
The InChIKey is LACJIEAUZXNXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO4P/c1-6-8-10-12-16-26-21(24)19-20(23-15-14-18-28(3,4)5)22(25)27-17-13-11-9-7-2/h20,23H,6-19H2,1-5H3/q+1.
What are the key properties of 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium?
3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium has a molecular weight of 418.58 g/mol, XLogP of 4.88, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium is sourced from PubChem (CID 58912390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).