[1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate

C27H56NO7P — CID 67640693

IUPAC[1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC[C@H]1CO[C@@H](C(C[N+](C)(C)C)(OC)OP(=O)([O-])O)CO1
InChIInChI=1S/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-34-26(23-33-25)27(32-5,24-28(2,3)4)35-36(29,30)31/h25-26H,6-24H2,1-5H3,(H-,29,30,31)/t25-,26+,27?/m0/s1
InChIKeyUZNULVLZCSVEQU-AJRFNQODSA-N
MW537.72 g/mol
LogP5.56
Rot. Bonds22

About [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate

[1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate (PubChem CID 67640693) has the molecular formula C27H56NO7P and a molecular weight of 537.72 g/mol. Its IUPAC name is [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate.

Molecular Properties

Compound Name[1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate
PubChem CID67640693
Molecular FormulaC27H56NO7P
Molecular Weight537.72 g/mol
Exact Mass537.38
IUPAC Name[1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC[C@H]1CO[C@@H](C(C[N+](C)(C)C)(OC)OP(=O)([O-])O)CO1
InChIInChI=1S/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-34-26(23-33-25)27(32-5,24-28(2,3)4)35-36(29,30)31/h25-26H,6-24H2,1-5H3,(H-,29,30,31)/t25-,26+,27?/m0/s1
InChIKeyUZNULVLZCSVEQU-AJRFNQODSA-N
XLogP5.56
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate?
The IUPAC name of [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate (CID 67640693) is [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate.
What is the SMILES notation for [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate?
The canonical SMILES for [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate is CCCCCCCCCCCCCCCCC[C@H]1CO[C@@H](C(C[N+](C)(C)C)(OC)OP(=O)([O-])O)CO1.
What is the InChIKey of [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate?
The InChIKey is UZNULVLZCSVEQU-AJRFNQODSA-N. The full InChI is InChI=1S/C27H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-34-26(23-33-25)27(32-5,24-28(2,3)4)35-36(29,30)31/h25-26H,6-24H2,1-5H3,(H-,29,30,31)/t25-,26+,27?/m0/s1.
What are the key properties of [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate?
[1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate has a molecular weight of 537.72 g/mol, XLogP of 5.56, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate is sourced from PubChem (CID 67640693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).