2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium

C14H29NO6P+ — CID 19378254

IUPAC2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCCCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C14H28NO6P/c1-13(2)14(16)19-10-7-6-8-11-20-22(17,18)21-12-9-15(3,4)5/h1,6-12H2,2-5H3/p+1
InChIKeyXFPGQQYIRWCNJV-UHFFFAOYSA-O
MW338.36 g/mol
LogP2.12
Rot. Bonds12

About 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 19378254) has the molecular formula C14H29NO6P+ and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID19378254
Molecular FormulaC14H29NO6P+
Molecular Weight338.36 g/mol
Exact Mass338.17
IUPAC Name2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCCCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C14H28NO6P/c1-13(2)14(16)19-10-7-6-8-11-20-22(17,18)21-12-9-15(3,4)5/h1,6-12H2,2-5H3/p+1
InChIKeyXFPGQQYIRWCNJV-UHFFFAOYSA-O
XLogP2.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate
CID 174822784
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
triethyl-[3-[hydroxy-[4-(2-methylprop-2-enoyloxy)butoxy]phosphoryl]oxypropyl]azanium
CID 87835424
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium
CID 87834394
2-[hydroxy(2-methoxyethoxy)phosphoryl]oxyethyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 89310948
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium
CID 87833257
2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium
CID 135125532
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium (CID 19378254) is 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium is C=C(C)C(=O)OCCCCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XFPGQQYIRWCNJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H28NO6P/c1-13(2)14(16)19-10-7-6-8-11-20-22(17,18)21-12-9-15(3,4)5/h1,6-12H2,2-5H3/p+1.
What are the key properties of 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 338.36 g/mol, XLogP of 2.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 19378254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).