2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate

C26H56N3O5P — CID 13282820

IUPAC2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCN(CCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)N(C)C
InChIInChI=1S/C26H56N3O5P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(26(30)27(2)3)22-24-33-35(31,32)34-25-23-29(4,5)6/h7-25H2,1-6H3
InChIKeyBFLJBSQHVKLXPK-UHFFFAOYSA-N
MW521.72 g/mol
LogP5.66
Rot. Bonds23

About 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate

2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 13282820) has the molecular formula C26H56N3O5P and a molecular weight of 521.72 g/mol. Its IUPAC name is 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID13282820
Molecular FormulaC26H56N3O5P
Molecular Weight521.72 g/mol
Exact Mass521.40
IUPAC Name2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCN(CCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)N(C)C
InChIInChI=1S/C26H56N3O5P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(26(30)27(2)3)22-24-33-35(31,32)34-25-23-29(4,5)6/h7-25H2,1-6H3
InChIKeyBFLJBSQHVKLXPK-UHFFFAOYSA-N
XLogP5.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282809
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282830
1,1-dimethyl-3,3-dioctylurea
CID 139841323
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 13282820) is 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCN(CCOP(=O)([O-])OCC[N+](C)(C)C)C(=O)N(C)C.
What is the InChIKey of 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BFLJBSQHVKLXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N3O5P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(26(30)27(2)3)22-24-33-35(31,32)34-25-23-29(4,5)6/h7-25H2,1-6H3.
What are the key properties of 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 521.72 g/mol, XLogP of 5.66, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 13282820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).