[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C29H60N3O6P — CID 155787714

IUPAC[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C29H60N3O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(34)31-26-27(25-30-28(33)21-7-2)38-39(35,36)37-24-23-32(3,4)5/h27H,6-26H2,1-5H3,(H2-,30,31,33,34,35,36)
InChIKeyHCGOBSRNLKKJCA-UHFFFAOYSA-N
MW577.79 g/mol
LogP5.47
Rot. Bonds27

About [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 155787714) has the molecular formula C29H60N3O6P and a molecular weight of 577.79 g/mol. Its IUPAC name is [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID155787714
Molecular FormulaC29H60N3O6P
Molecular Weight577.79 g/mol
Exact Mass577.42
IUPAC Name[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C29H60N3O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(34)31-26-27(25-30-28(33)21-7-2)38-39(35,36)37-24-23-32(3,4)5/h27H,6-26H2,1-5H3,(H2-,30,31,33,34,35,36)
InChIKeyHCGOBSRNLKKJCA-UHFFFAOYSA-N
XLogP5.47
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 55.47
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

1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437
[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 514201
[3-(dodecanoylamino)-2-heptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11082068
1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556687
2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6603841
2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 59547823
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475

Frequently Asked Questions

What is the IUPAC name of [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 155787714) is [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HCGOBSRNLKKJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N3O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(34)31-26-27(25-30-28(33)21-7-2)38-39(35,36)37-24-23-32(3,4)5/h27H,6-26H2,1-5H3,(H2-,30,31,33,34,35,36).
What are the key properties of [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 577.79 g/mol, XLogP of 5.47, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 155787714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).