2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate

C21H46NO4P — CID 118731022

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

About 2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate

2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate (PubChem CID 118731022) has the molecular formula C21H46NO4P and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate.

Molecular Properties

Compound Name2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
PubChem CID118731022
Molecular FormulaC21H46NO4P
Molecular Weight407.58 g/mol
Exact Mass407.32
IUPAC Name2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCOP(=O)([O-])OCCC
InChIInChI=1S/C21H46NO4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22(3,4)19-21-26-27(23,24)25-20-6-2/h5-21H2,1-4H3
InChIKeyPBCPNMKIXBTQGB-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

2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
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
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate
CID 44612947

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate?
The IUPAC name of 2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate (CID 118731022) is 2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate.
What is the SMILES notation for 2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate?
The canonical SMILES for 2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate is CCCCCCCCCCCCCC[N+](C)(C)CCOP(=O)([O-])OCCC.
What is the InChIKey of 2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate?
The InChIKey is PBCPNMKIXBTQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22(3,4)19-21-26-27(23,24)25-20-6-2/h5-21H2,1-4H3.
What are the key properties of 2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate?
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl 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-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate is sourced from PubChem (CID 118731022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).