[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C38H81N2O5P — CID 23313145

IUPAC[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCNCC(COCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C38H81N2O5P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-28-30-32-39-36-38(45-46(41,42)44-35-33-40(3,4)5)37-43-34-31-29-27-15-13-11-9-7-2/h38-39H,6-37H2,1-5H3
InChIKeyVXCUNQWBKQMRFT-UHFFFAOYSA-N
MW677.05 g/mol
LogP10.35
Rot. Bonds38

About [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 23313145) has the molecular formula C38H81N2O5P and a molecular weight of 677.05 g/mol. Its IUPAC name is [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID23313145
Molecular FormulaC38H81N2O5P
Molecular Weight677.05 g/mol
Exact Mass676.59
IUPAC Name[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCNCC(COCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C38H81N2O5P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-28-30-32-39-36-38(45-46(41,42)44-35-33-40(3,4)5)37-43-34-31-29-27-15-13-11-9-7-2/h38-39H,6-37H2,1-5H3
InChIKeyVXCUNQWBKQMRFT-UHFFFAOYSA-N
XLogP10.35
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.05
LogP ≤ 510.35
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-icosoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313107
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[1-[(2-ethoxy-2-oxoethyl)amino]-3-octadecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312937
[1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88669128
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988

Frequently Asked Questions

What is the IUPAC name of [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 23313145) is [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCNCC(COCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VXCUNQWBKQMRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H81N2O5P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-28-30-32-39-36-38(45-46(41,42)44-35-33-40(3,4)5)37-43-34-31-29-27-15-13-11-9-7-2/h38-39H,6-37H2,1-5H3.
What are the key properties of [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 677.05 g/mol, XLogP of 10.35, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 23313145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).