1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

C32H66N3O6P — CID 66556522

IUPAC1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C32H66N3O6P/c1-6-8-10-12-14-16-18-20-22-24-31(36)33-28-30(41-42(38,39)40-27-26-35(3,4)5)29-34-32(37)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3,(H2-,33,34,36,37,38,39)
InChIKeyRBKSAJLMVDTFAL-UHFFFAOYSA-N
MW619.87 g/mol
LogP6.64
Rot. Bonds30

About 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 66556522) has the molecular formula C32H66N3O6P and a molecular weight of 619.87 g/mol. Its IUPAC name is 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID66556522
Molecular FormulaC32H66N3O6P
Molecular Weight619.87 g/mol
Exact Mass619.47
IUPAC Name1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C32H66N3O6P/c1-6-8-10-12-14-16-18-20-22-24-31(36)33-28-30(41-42(38,39)40-27-26-35(3,4)5)29-34-32(37)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3,(H2-,33,34,36,37,38,39)
InChIKeyRBKSAJLMVDTFAL-UHFFFAOYSA-N
XLogP6.64
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.87
LogP ≤ 56.64
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-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155787714
[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 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (CID 66556522) is 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is RBKSAJLMVDTFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66N3O6P/c1-6-8-10-12-14-16-18-20-22-24-31(36)33-28-30(41-42(38,39)40-27-26-35(3,4)5)29-34-32(37)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3,(H2-,33,34,36,37,38,39).
What are the key properties of 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 619.87 g/mol, XLogP of 6.64, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 66556522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).