[hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium

C12H26N2O5P+ — CID 137354355

IUPAC[hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium
SMILESC=C(C)C(=O)NCCCCCOP(=O)(O)O[N+](C)(C)C
InChIInChI=1S/C12H25N2O5P/c1-11(2)12(15)13-9-7-6-8-10-18-20(16,17)19-14(3,4)5/h1,6-10H2,2-5H3,(H-,13,15,16,17)/p+1
InChIKeyLPNLYPPGCQCJKK-UHFFFAOYSA-O
MW309.32 g/mol
LogP1.60
Rot. Bonds10

About [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium

[hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium (PubChem CID 137354355) has the molecular formula C12H26N2O5P+ and a molecular weight of 309.32 g/mol. Its IUPAC name is [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium.

Molecular Properties

Compound Name[hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium
PubChem CID137354355
Molecular FormulaC12H26N2O5P+
Molecular Weight309.32 g/mol
Exact Mass309.16
IUPAC Name[hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium
SMILESC=C(C)C(=O)NCCCCCOP(=O)(O)O[N+](C)(C)C
InChIInChI=1S/C12H25N2O5P/c1-11(2)12(15)13-9-7-6-8-10-18-20(16,17)19-14(3,4)5/h1,6-10H2,2-5H3,(H-,13,15,16,17)/p+1
InChIKeyLPNLYPPGCQCJKK-UHFFFAOYSA-O
XLogP1.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium?
The IUPAC name of [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium (CID 137354355) is [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium.
What is the SMILES notation for [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium?
The canonical SMILES for [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium is C=C(C)C(=O)NCCCCCOP(=O)(O)O[N+](C)(C)C.
What is the InChIKey of [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium?
The InChIKey is LPNLYPPGCQCJKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25N2O5P/c1-11(2)12(15)13-9-7-6-8-10-18-20(16,17)19-14(3,4)5/h1,6-10H2,2-5H3,(H-,13,15,16,17)/p+1.
What are the key properties of [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium?
[hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium has a molecular weight of 309.32 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[5-(2-methylprop-2-enoylamino)pentoxy]phosphoryl]oxy-trimethylazanium is sourced from PubChem (CID 137354355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).