2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium

C13H28N2O6P+ — CID 163751657

IUPAC2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium
SMILESC=CCOC(=O)NCCOCC[N+](C)(C)CCOP(C)(=O)O
InChIInChI=1S/C13H27N2O6P/c1-5-9-20-13(16)14-6-10-19-11-7-15(2,3)8-12-21-22(4,17)18/h5H,1,6-12H2,2-4H3,(H-,14,16,17,18)/p+1
InChIKeyLQMPKAWSFVXAHI-UHFFFAOYSA-O
MW339.35 g/mol
LogP0.82
Rot. Bonds12

About 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium

2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium (PubChem CID 163751657) has the molecular formula C13H28N2O6P+ and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium.

Molecular Properties

Compound Name2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium
PubChem CID163751657
Molecular FormulaC13H28N2O6P+
Molecular Weight339.35 g/mol
Exact Mass339.17
IUPAC Name2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium
SMILESC=CCOC(=O)NCCOCC[N+](C)(C)CCOP(C)(=O)O
InChIInChI=1S/C13H27N2O6P/c1-5-9-20-13(16)14-6-10-19-11-7-15(2,3)8-12-21-22(4,17)18/h5H,1,6-12H2,2-4H3,(H-,14,16,17,18)/p+1
InChIKeyLQMPKAWSFVXAHI-UHFFFAOYSA-O
XLogP0.82
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium
CID 58085082
2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium
CID 118588413
dimethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]azanium
CID 123873336
prop-2-enyl N-[2-(3-methoxypropanoylamino)ethyl]carbamate
CID 108574174
4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid
CID 59728788
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-(prop-2-enoxycarbonylamino)butanoic acid
CID 167723316
prop-2-enyl N-(4-acetamidobutyl)carbamate
CID 54178304
(2R)-2-amino-N-(2-but-3-enoxyethyl)propanamide
CID 106398122
2-but-3-enoxyethylurea
CID 103852774
N-[2-(2-aminoethoxy)ethyl]prop-2-enamide
CID 88553408
6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 60675511
prop-2-enyl N-(3-trimethoxysilylpropyl)carbamate
CID 18672768

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium?
The IUPAC name of 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium (CID 163751657) is 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium.
What is the SMILES notation for 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium?
The canonical SMILES for 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium is C=CCOC(=O)NCCOCC[N+](C)(C)CCOP(C)(=O)O.
What is the InChIKey of 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium?
The InChIKey is LQMPKAWSFVXAHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27N2O6P/c1-5-9-20-13(16)14-6-10-19-11-7-15(2,3)8-12-21-22(4,17)18/h5H,1,6-12H2,2-4H3,(H-,14,16,17,18)/p+1.
What are the key properties of 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium?
2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium has a molecular weight of 339.35 g/mol, XLogP of 0.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium is sourced from PubChem (CID 163751657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).