2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C22H47N5O5P+ — CID 101025656

IUPAC2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCNC(=O)C(C)(CN=[N+]=[N-])COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C22H46N5O5P/c1-6-7-8-9-10-11-12-13-14-15-16-24-21(28)22(2,19-25-26-23)20-32-33(29,30)31-18-17-27(3,4)5/h6-20H2,1-5H3,(H-,24,28,29,30)/p+1
InChIKeyRCENQPZJVRSZGG-UHFFFAOYSA-O
MW492.62 g/mol
LogP5.18
Rot. Bonds21

About 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101025656) has the molecular formula C22H47N5O5P+ and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID101025656
Molecular FormulaC22H47N5O5P+
Molecular Weight492.62 g/mol
Exact Mass492.33
IUPAC Name2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCNC(=O)C(C)(CN=[N+]=[N-])COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C22H46N5O5P/c1-6-7-8-9-10-11-12-13-14-15-16-24-21(28)22(2,19-25-26-23)20-32-33(29,30)31-18-17-27(3,4)5/h6-20H2,1-5H3,(H-,24,28,29,30)/p+1
InChIKeyRCENQPZJVRSZGG-UHFFFAOYSA-O
XLogP5.18
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 24802435
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54390687
2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 71539061
2-[[(E,3R)-2-(hexadecanoylamino)-3-hydroxy-2-methyl-4-prop-1-ynyloctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 58587477
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 13036439
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101025656) is 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCNC(=O)C(C)(CN=[N+]=[N-])COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RCENQPZJVRSZGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H46N5O5P/c1-6-7-8-9-10-11-12-13-14-15-16-24-21(28)22(2,19-25-26-23)20-32-33(29,30)31-18-17-27(3,4)5/h6-20H2,1-5H3,(H-,24,28,29,30)/p+1.
What are the key properties of 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 492.62 g/mol, XLogP of 5.18, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azidomethyl)-3-(dodecylamino)-2-methyl-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101025656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).