2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate

C21H46NO4P — CID 118731034

IUPAC2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
SMILESCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCCCC
InChIInChI=1S/C21H46NO4P/c1-5-7-9-11-12-13-14-15-17-20-25-27(23,24)26-21-19-22(3,4)18-16-10-8-6-2/h5-21H2,1-4H3
InChIKeyVFGNWJUCUROIHK-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.68
Rot. Bonds20

About 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate

2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate (PubChem CID 118731034) has the molecular formula C21H46NO4P and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate.

Molecular Properties

Compound Name2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
PubChem CID118731034
Molecular FormulaC21H46NO4P
Molecular Weight407.58 g/mol
Exact Mass407.32
IUPAC Name2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
SMILESCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCCCC
InChIInChI=1S/C21H46NO4P/c1-5-7-9-11-12-13-14-15-17-20-25-27(23,24)26-21-19-22(3,4)18-16-10-8-6-2/h5-21H2,1-4H3
InChIKeyVFGNWJUCUROIHK-UHFFFAOYSA-N
XLogP5.68
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.68
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'}

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Related Compounds

hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
CID 118731022
2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
diicosyl phosphate
CID 21219883
hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate
CID 44612947
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
zinc bis(dinonyl phosphate)
CID 87237924

Frequently Asked Questions

What is the IUPAC name of 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate?
The IUPAC name of 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate (CID 118731034) is 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate.
What is the SMILES notation for 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate?
The canonical SMILES for 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate is CCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCCCC.
What is the InChIKey of 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate?
The InChIKey is VFGNWJUCUROIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO4P/c1-5-7-9-11-12-13-14-15-17-20-25-27(23,24)26-21-19-22(3,4)18-16-10-8-6-2/h5-21H2,1-4H3.
What are the key properties of 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate?
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate has a molecular weight of 407.58 g/mol, XLogP of 5.68, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate is sourced from PubChem (CID 118731034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).