1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide

C23H48NOP — CID 173346829

IUPAC1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide
SMILESCCCCCCCCC=CCCCCCCCCC(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C23H48NOP/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25-26)22-24(2,3)4/h12-13,23,26H,5-11,14-22H2,1-4H3
InChIKeyFXRQNSVRJBQJHP-UHFFFAOYSA-N
MW385.62 g/mol
LogP7.56
Rot. Bonds19

About 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide

1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide (PubChem CID 173346829) has the molecular formula C23H48NOP and a molecular weight of 385.62 g/mol. Its IUPAC name is 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide.

Molecular Properties

Compound Name1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide
PubChem CID173346829
Molecular FormulaC23H48NOP
Molecular Weight385.62 g/mol
Exact Mass385.35
IUPAC Name1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide
SMILESCCCCCCCCC=CCCCCCCCCC(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C23H48NOP/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25-26)22-24(2,3)4/h12-13,23,26H,5-11,14-22H2,1-4H3
InChIKeyFXRQNSVRJBQJHP-UHFFFAOYSA-N
XLogP7.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.62
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350
[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 118978115
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905
[3-ethoxy-2-[(E)-heptadec-9-enoxy]propyl]-trimethylazanium chloride
CID 10410645
2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
CID 172849314
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629
3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
CID 78076337
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253

Frequently Asked Questions

What is the IUPAC name of 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide?
The IUPAC name of 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide (CID 173346829) is 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide.
What is the SMILES notation for 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide?
The canonical SMILES for 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide is CCCCCCCCC=CCCCCCCCCC(C[N+](C)(C)C)O[PH-].
What is the InChIKey of 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide?
The InChIKey is FXRQNSVRJBQJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48NOP/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25-26)22-24(2,3)4/h12-13,23,26H,5-11,14-22H2,1-4H3.
What are the key properties of 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide?
1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide has a molecular weight of 385.62 g/mol, XLogP of 7.56, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trimethylazaniumyl)icos-11-en-2-yloxyphosphanide is sourced from PubChem (CID 173346829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).