2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium

C34H74N2O8P2 — CID 172849314

IUPAC2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O.C[N+](C)(C)CCOP(=O)([O-])[O-]
InChIInChI=1S/C29H60NO4P.C5H14NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(28-30(2,3)4)34-35(31,32)33;1-6(2,3)4-5-10-11(7,8)9/h12-13,29H,5-11,14-28H2,1-4H3,(H-,31,32,33);4-5H2,1-3H3,(H-,7,8,9)/b13-12-;
InChIKeyXVTVZGOYOISBLN-USGGBSEESA-N
MW700.92 g/mol
LogP7.48
Rot. Bonds30

About 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium

2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium (PubChem CID 172849314) has the molecular formula C34H74N2O8P2 and a molecular weight of 700.92 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium.

Molecular Properties

Compound Name2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
PubChem CID172849314
Molecular FormulaC34H74N2O8P2
Molecular Weight700.92 g/mol
Exact Mass700.49
IUPAC Name2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O.C[N+](C)(C)CCOP(=O)([O-])[O-]
InChIInChI=1S/C29H60NO4P.C5H14NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(28-30(2,3)4)34-35(31,32)33;1-6(2,3)4-5-10-11(7,8)9/h12-13,29H,5-11,14-28H2,1-4H3,(H-,31,32,33);4-5H2,1-3H3,(H-,7,8,9)/b13-12-;
InChIKeyXVTVZGOYOISBLN-USGGBSEESA-N
XLogP7.48
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
CID 88693474
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
trimethyl-(2-octadec-9-enoxy-2-phosphonooxyethyl)azanium
CID 54317765
1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide
CID 173346829

Frequently Asked Questions

What is the IUPAC name of 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium?
The IUPAC name of 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium (CID 172849314) is 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium.
What is the SMILES notation for 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium?
The canonical SMILES for 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium is CCCCCCCC/C=C\CCCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O.C[N+](C)(C)CCOP(=O)([O-])[O-].
What is the InChIKey of 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium?
The InChIKey is XVTVZGOYOISBLN-USGGBSEESA-N. The full InChI is InChI=1S/C29H60NO4P.C5H14NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(28-30(2,3)4)34-35(31,32)33;1-6(2,3)4-5-10-11(7,8)9/h12-13,29H,5-11,14-28H2,1-4H3,(H-,31,32,33);4-5H2,1-3H3,(H-,7,8,9)/b13-12-;.
What are the key properties of 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium?
2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium has a molecular weight of 700.92 g/mol, XLogP of 7.48, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium is sourced from PubChem (CID 172849314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).