1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

C24H51N2O6P — CID 13374452

IUPAC1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(COC(N)=O)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C24H51N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22-30-24(25)27)32-33(28,29)31-21-20-26(2,3)4/h23H,5-22H2,1-4H3,(H2-,25,27,28,29)
InChIKeyBHIXDICTLJWFCL-UHFFFAOYSA-N
MW494.65 g/mol
LogP5.53
Rot. Bonds23

About 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 13374452) has the molecular formula C24H51N2O6P and a molecular weight of 494.65 g/mol. Its IUPAC name is 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID13374452
Molecular FormulaC24H51N2O6P
Molecular Weight494.65 g/mol
Exact Mass494.35
IUPAC Name1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(COC(N)=O)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C24H51N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22-30-24(25)27)32-33(28,29)31-21-20-26(2,3)4/h23H,5-22H2,1-4H3,(H2-,25,27,28,29)
InChIKeyBHIXDICTLJWFCL-UHFFFAOYSA-N
XLogP5.53
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138114315
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691917
[(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88693262
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (CID 13374452) is 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC(COC(N)=O)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BHIXDICTLJWFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22-30-24(25)27)32-33(28,29)31-21-20-26(2,3)4/h23H,5-22H2,1-4H3,(H2-,25,27,28,29).
What are the key properties of 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 494.65 g/mol, XLogP of 5.53, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 13374452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).