1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide

C25H51NO4P+ — CID 69009643

IUPAC1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide
SMILESCCCCCCCCCCCCCCCCCCOP1(=O)OC2CC[N+](C)(O1)C(C)C2
InChIInChI=1S/C25H51NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-31(27)29-25-20-21-26(3,30-31)24(2)23-25/h24-25H,4-23H2,1-3H3/q+1
InChIKeyVUWRFLBLKXZIMM-UHFFFAOYSA-N
MW460.66 g/mol
LogP8.33
Rot. Bonds18

About 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide

1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide (PubChem CID 69009643) has the molecular formula C25H51NO4P+ and a molecular weight of 460.66 g/mol. Its IUPAC name is 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide.

Molecular Properties

Compound Name1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide
PubChem CID69009643
Molecular FormulaC25H51NO4P+
Molecular Weight460.66 g/mol
Exact Mass460.36
IUPAC Name1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide
SMILESCCCCCCCCCCCCCCCCCCOP1(=O)OC2CC[N+](C)(O1)C(C)C2
InChIInChI=1S/C25H51NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-31(27)29-25-20-21-26(3,30-31)24(2)23-25/h24-25H,4-23H2,1-3H3/q+1
InChIKeyVUWRFLBLKXZIMM-UHFFFAOYSA-N
XLogP8.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide with MolForge

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Related Compounds

1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol
CID 67938461
2-hexoxy-1,3,2λ5-dioxaphosphinane 2-oxide
CID 175558999
4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70636781
4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70636987
2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 141080121
(3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 162932585
2-methyloxirane;1-octadecoxyoctadecane
CID 88807513
(8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 101182232
2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide
CID 10259946
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
(1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
CID 118066349
azanium;dodecyl sulfate;oxirane
CID 161253028

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide?
The IUPAC name of 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide (CID 69009643) is 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide.
What is the SMILES notation for 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide?
The canonical SMILES for 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide is CCCCCCCCCCCCCCCCCCOP1(=O)OC2CC[N+](C)(O1)C(C)C2.
What is the InChIKey of 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide?
The InChIKey is VUWRFLBLKXZIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-31(27)29-25-20-21-26(3,30-31)24(2)23-25/h24-25H,4-23H2,1-3H3/q+1.
What are the key properties of 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide?
1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide has a molecular weight of 460.66 g/mol, XLogP of 8.33, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide is sourced from PubChem (CID 69009643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).