[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C31H58N3O6P — CID 23313019

IUPAC[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(CNC(=O)Nc1ccccc1)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H58N3O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-38-28-30(40-41(36,37)39-26-24-34(2,3)4)27-32-31(35)33-29-22-19-18-20-23-29/h18-20,22-23,30H,5-17,21,24-28H2,1-4H3,(H2-,32,33,35,36,37)
InChIKeySNRYSGCBNVUNQB-UHFFFAOYSA-N
MW599.79 g/mol
LogP6.88
Rot. Bonds26

About [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 23313019) has the molecular formula C31H58N3O6P and a molecular weight of 599.79 g/mol. Its IUPAC name is [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID23313019
Molecular FormulaC31H58N3O6P
Molecular Weight599.79 g/mol
Exact Mass599.41
IUPAC Name[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(CNC(=O)Nc1ccccc1)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H58N3O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-38-28-30(40-41(36,37)39-26-24-34(2,3)4)27-32-31(35)33-29-22-19-18-20-23-29/h18-20,22-23,30H,5-17,21,24-28H2,1-4H3,(H2-,32,33,35,36,37)
InChIKeySNRYSGCBNVUNQB-UHFFFAOYSA-N
XLogP6.88
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 56.88
H-Bond Donors ≤ 52
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-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313030
[(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-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313145
1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556687
[1-icosoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313107
(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate
CID 23312963
[1-[(2-ethoxy-2-oxoethyl)amino]-3-octadecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312937
[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313161
[1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88669128

Frequently Asked Questions

What is the IUPAC name of [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 23313019) is [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCOCC(CNC(=O)Nc1ccccc1)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SNRYSGCBNVUNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N3O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-38-28-30(40-41(36,37)39-26-24-34(2,3)4)27-32-31(35)33-29-22-19-18-20-23-29/h18-20,22-23,30H,5-17,21,24-28H2,1-4H3,(H2-,32,33,35,36,37).
What are the key properties of [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 599.79 g/mol, XLogP of 6.88, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 23313019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).